3D structure for [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium (DB01736)

94599
  -OEChem-10051719413D

57 56  0     0  0  0  0  0  0999 V2000
    2.1740   -3.8770   -0.5600 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1393    1.7115   -1.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -2.8838    0.2221 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2419    0.6064    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.5237   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    1.2352    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    1.9198    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    0.8251   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909    2.1767    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194    0.5012    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086    2.6043    1.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.9077    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2234    0.0442   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5820   -1.6130   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5028    2.8931    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184   -0.6660   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5428   -0.2716    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.6945   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.2008   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192   -3.5200    1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6222   -0.7957   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    2.3317   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    0.6372   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    0.4349    1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    2.1244    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599    1.1218    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.8207    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9780    1.6286   -1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -0.0530   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    2.9585   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    1.2635   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415   -0.2834    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.3887    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    3.5131    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    1.8309    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -1.0201    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525   -2.3734    1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968    0.8229   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825   -0.8479   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -1.1713   -1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.5286   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    3.1873    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    3.7287   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -0.4930   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.1040    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117    0.6319    0.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3647   -1.0179    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.6997    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -1.8010   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -2.9577   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.4120    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -4.0518    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -2.7232    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -4.2212    1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8532   -0.0620   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5409   -1.0026   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3016   -1.7228   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB01736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNGWKQJZIUZUPR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)

> <INCHI_KEY>
JNGWKQJZIUZUPR-UHFFFAOYSA-N

> <FORMULA>
C17H36N2O2

> <MOLECULAR_WEIGHT>
300.4799

> <EXACT_MASS>
300.277678406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002783109665943943

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18972356970639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(dimethyl-oxo-$l^{5}-azanyl)propyl]dodecanamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.8492706476666676

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.022394518338405

> <JCHEM_PKA_STRONGEST_BASIC>
4.4645914606036

> <JCHEM_POLAR_SURFACE_AREA>
52.16

> <JCHEM_REFRACTIVITY>
90.32789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium (DB01736)

Structure for [3-(Dodecanoylamino)Propyl](Hydroxy)Dimethylammonium (DB01736)