1-[(2S,5S,7S,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide

• ChemBase ID: 189759
• Molecular Formular: C35H60Br2N2O4
• Molecular Mass: 732.6699
• Monoisotopic Mass: 730.29198241
• SMILES: [C@@]12(C(C3C([C@]4(CC([N+]5(C)CCCCC5)[C@H](C[C@@H]4CC3)OC(=O)C)C)CC2)CC(C1OC(=O)C)[N+]1(C)CCCCC1)C.[Br-].[Br-]
• Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(CC1[N+]1(C)CCCCC1)C)CC[C@]1(C3CC(C1OC(=O)C)[N+]1(C)CCCCC1)C.[Br-].[Br-]
• InChI: InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27?,28?,29?,30?,31?,32-,33?,34-,35-;;/m0../s1
• InChIKey: NPIJXCQZLFKBMV-IYGHYVQKSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,5S,7S,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide
• IUPAC Traditional name: 1-[(2S,5S,7S,15S)-5,14-bis(acetyloxy)-2,15-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl]-1-methylpiperidin-1-ium dibromide

Database IDs

• PubChem SID: 164245669
• PubChem CID: 52993664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.2702475
• LogD (pH = 7.4): -3.2702475
• Log P: -3.2702475
• Molar Refractivity: 185.222 cm^3
• Polarizability: 65.27438 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Br-
• Classification: Derivatives & analogs of Natural Compounds