Fentonium bromideProduct ingredient for Fentonium

Name
Fentonium bromide
Drug Entry
Fentonium

Fentonium is an atropine derivative.

Accession Number
DBSALT001788
Structure
Synonyms
Not Available
UNII
XS152O7VCZ
CAS Number
5868-06-4
Weight
Average: 564.52
Monoisotopic: 563.167122
Chemical Formula
C31H34BrNO4
InChI Key
MPLNGQBULSHWQW-QRAMOEPWSA-M
InChI
InChI=1S/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1/t26-,27+,28+,29-,32-;/m1./s1
IUPAC Name
(1R,3R,5S,8S)-8-(2-{[1,1'-biphenyl]-4-yl}-2-oxoethyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
SMILES
[Br-].[H][C@](CO)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)[N@@+]2(C)CC(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=CC=C1
ChemSpider
32701647
Wikipedia
Fentonium
Predicted Properties
PropertyValueSource
Water Solubility9.2e-05 mg/mLALOGPS
logP2.52ALOGPS
logP0.29Chemaxon
logS-6.8ALOGPS
pKa (Strongest Acidic)15.15Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity151.77 m3·mol-1Chemaxon
Polarizability54.18 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon