ethyl({[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl})dimethylazanium bromide

• ChemBase ID: 194967
• Molecular Formular: C18H30BrNO2
• Molecular Mass: 372.3403
• Monoisotopic Mass: 371.14599121
• SMILES: [C@@]1(C(C[N+](CC)(C)C)CCCC1)(c1cc(OC)ccc1)O.[Br-]
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCCC1C[N+](CC)(C)C.[Br-]
• InChI: InChI=1S/C18H30NO2.BrH/c1-5-19(2,3)14-16-9-6-7-12-18(16,20)15-10-8-11-17(13-15)21-4;/h8,10-11,13,16,20H,5-7,9,12,14H2,1-4H3;1H/q+1;/p-1/t16?,18-;/m0./s1
• InChIKey: UHSWMDKSKKCAKH-IXKLIVBYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl})dimethylazanium bromide
• IUPAC Traditional name: ethyl({[(2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexyl]methyl})dimethylazanium bromide

Database IDs

• PubChem SID: 164250877
• PubChem CID: 52993810

CALCULATED PROPERTIES

• Acid pKa: 13.649639
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3556671
• LogD (pH = 7.4): -1.3556625
• Log P: -1.3556671
• Molar Refractivity: 98.9314 cm^3
• Polarizability: 34.459595 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds