Product Ingredient Diphenhydramine methylbromidefor DB01075 (Diphenhydramine)

Name
Diphenhydramine methylbromide
Drug
DB01075 (Diphenhydramine)
Structure
Thumb
Synonyms
Mefenidramium bromide
UNII
UJO67AO8YI
CAS Number
31065-89-1
Weight
Average: 350.3
Monoisotopic: 349.104127
Chemical Formula
C18H24BrNO
InChI Key
BDQPXVWYFLTETB-UHFFFAOYSA-M
InChI
InChI=1S/C18H24NO.BrH/c1-19(2,3)14-15-20-18(16-10-6-4-7-11-16)17-12-8-5-9-13-17;/h4-13,18H,14-15H2,1-3H3;1H/q+1;/p-1
IUPAC Name
[2-(diphenylmethoxy)ethyl]trimethylazanium bromide
SMILES
[Br-].C[N+](C)(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
External Links
ChemSpider
8581024
Predicted Properties
PropertyValueSource
Water Solubility5.82e-05 mg/mLALOGPS
logP-0.81ALOGPS
logP-0.51ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity95.84 m3·mol-1ChemAxon
Polarizability31.99 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon