(1R,9R,12S,13S,14R,16S,18S)-15-decyl-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: 207919
• Molecular Formular: C30H47BrN2O2
• Molecular Mass: 547.61038
• Monoisotopic Mass: 546.28209075
• SMILES: [N+]12([C@@H]3C4[C@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)CCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCC[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[Br-]
• InChI: InChI=1S/C30H47N2O2.BrH/c1-4-6-7-8-9-10-11-14-17-32-24-18-21(20(5-2)29(32)34)26-25(32)19-30(28(26)33)22-15-12-13-16-23(22)31(3)27(24)30;/h12-13,15-16,20-21,24-29,33-34H,4-11,14,17-19H2,1-3H3;1H/q+1;/p-1/t20-,21+,24?,25-,26?,27-,28-,29+,30+,32?;/m0./s1
• InChIKey: AZGCBFCFKXRLQQ-HPUSXMBESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-15-decyl-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,12S,13S,14R,16S,18S)-15-decyl-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: 164263829
• PubChem CID: 52994038

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6797843
• LogD (pH = 7.4): 1.6799824
• Log P: 1.6797822
• Molar Refractivity: 149.959 cm^3
• Polarizability: 54.65236 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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