Mrv1909 02282018432D          

 16 15  0  0  0  0            999 V2000
   -1.0740    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    0.2135    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0694   -1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -0.6113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9971    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2  12   1  15  -1
M  END
> <DATABASE_ID>
DB04147

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3

> <INCHI_KEY>
SYELZBGXAIXKHU-UHFFFAOYSA-N

> <FORMULA>
C14H31NO

> <MOLECULAR_WEIGHT>
229.402

> <EXACT_MASS>
229.240564619

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0028947331243335418

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140546407819237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyldodecanamine oxide

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.9462426170000002

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.481673061698481

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
72.71459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04147

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02013

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyldimethylamine N-oxide

> <SYNONYMS>
Dimethylaurylamine oxide; Dimethyldodecylamine N-oxide; Dimethyldodecylamine oxide; Dodecyl(dimethyl)amine oxide; Dodecyldimethylamine oxide; Lauramine oxide; Lauryl dimethylamine-N-oxide; lauryldimethylamine N-oxide; Lauryldimethylamine oxide; n-Dodecyldimethylamine oxide; N,N-Dimethyldodecylamine oxide

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