(1R,9R,12S,19S,20R)-10-(methoxycarbonyl)-16,20-dimethyl-8,16-diazahexacyclo[10.6.1.19,12.01,9.02,7.016,19]icosa-2,4,6-trien-16-ium chloride

• ChemBase ID: 194597
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: [C@]123[C@@]4([C@@H]5[C@]([C@H]3C)(CC1C(=O)OC)CCC[N+]5(CC4)C)c1c(N2)cccc1.[Cl-]
• Canonical SMILES: COC(=O)C1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3[N+](CC5)(CCC2)C)cccc1)C.[Cl-]
• InChI: InChI=1S/C22H29N2O2.ClH/c1-14-20-9-6-11-24(2)12-10-21(19(20)24)15-7-4-5-8-17(15)23-22(14,21)16(13-20)18(25)26-3;/h4-5,7-8,14,16,19,23H,6,9-13H2,1-3H3;1H/q+1;/p-1/t14-,16?,19+,20+,21-,22-,24?;/m1./s1
• InChIKey: OQHOMFPMSABFLP-RGJQQPGOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,19S,20R)-10-(methoxycarbonyl)-16,20-dimethyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-trien-16-ium chloride
• IUPAC Traditional name: (1R,9R,12S,19S,20R)-10-(methoxycarbonyl)-16,20-dimethyl-8,16-diazahexacyclo[10.6.1.1^9,^1^2.0^1,^9.0^2,^7.0^1^6,^1^9]icosa-2,4,6-trien-16-ium chloride

Database IDs

• PubChem SID: 164250507
• PubChem CID: 52993804

CALCULATED PROPERTIES

• Acid pKa: 17.469799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9583601
• LogD (pH = 7.4): -1.9553816
• Log P: -1.9553436
• Molar Refractivity: 112.8207 cm^3
• Polarizability: 39.513817 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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