3-(4-methoxyphenyl)-1-(2-{[(1S,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium chloride

• ChemBase ID: 184043
• Molecular Formular: C27H39ClN2O3
• Molecular Mass: 475.06316
• Monoisotopic Mass: 474.2649208
• SMILES: [n+]1(c2n(c(c1)c1ccc(cc1)OC)CCCCC2)CC(=O)O[C@@H]1[C@H](CC[C@H](C1)C)C(C)C.[Cl-]
• Canonical SMILES: COc1ccc(cc1)c1c[n+](c2n1CCCCC2)CC(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C.[Cl-]
• InChI: InChI=1S/C27H39N2O3.ClH/c1-19(2)23-14-9-20(3)16-25(23)32-27(30)18-28-17-24(21-10-12-22(31-4)13-11-21)29-15-7-5-6-8-26(28)29;/h10-13,17,19-20,23,25H,5-9,14-16,18H2,1-4H3;1H/q+1;/p-1/t20-,23-,25+;/m1./s1
• InChIKey: ZKGBYRSDQULLNT-ZSCULQIVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-1-(2-{[(1S,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium chloride
• IUPAC Traditional name: 1-(2-{[(1S,2R,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-2-oxoethyl)-3-(4-methoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-1-ium chloride

Database IDs

• PubChem SID: 164239953
• PubChem CID: 52993349

CALCULATED PROPERTIES

• Acid pKa: 19.15974
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5017078
• LogD (pH = 7.4): 1.5017078
• Log P: 1.5017078
• Molar Refractivity: 137.671 cm^3
• Polarizability: 51.315475 Å^3
• Polar Surface Area: 44.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds