(1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase ID: 187608
• Molecular Formular: C24H35BrN2O2
• Molecular Mass: 463.4509
• Monoisotopic Mass: 462.18819037
• SMILES: [N+]12([C@@H]3C4C([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)CCCC.[Br-]
• Canonical SMILES: CCCC[N+]12[C@H](O)[C@@H](CC)[C@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)C4O.[Br-]
• InChI: InChI=1S/C24H35N2O2.BrH/c1-4-6-11-26-18-12-15(14(5-2)23(26)28)20-19(26)13-24(22(20)27)16-9-7-8-10-17(16)25(3)21(18)24;/h7-10,14-15,18-23,27-28H,4-6,11-13H2,1-3H3;1H/q+1;/p-1/t14-,15-,18?,19-,20?,21-,22?,23+,24+,26?;/m0./s1
• InChIKey: APGOWOWPNQEOEY-DSNJZYMTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC Traditional name: (1R,9R,12R,13S,14R,16S)-15-butyl-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

Database IDs

• PubChem SID: 164243518
• PubChem CID: 52993526

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9876277
• LogD (pH = 7.4): -0.9874295
• Log P: -0.98762983
• Molar Refractivity: 122.353 cm^3
• Polarizability: 43.592216 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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