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

• ChemBase ID: 208213
• Molecular Formular: C31H49BrN2O2
• Molecular Mass: 561.63696
• Monoisotopic Mass: 560.29774082
• 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)CCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCC[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/C31H49N2O2.BrH/c1-4-6-7-8-9-10-11-12-15-18-33-25-19-22(21(5-2)30(33)35)27-26(33)20-31(29(27)34)23-16-13-14-17-24(23)32(3)28(25)31;/h13-14,16-17,21-22,25-30,34-35H,4-12,15,18-20H2,1-3H3;1H/q+1;/p-1/t21-,22+,25?,26-,27?,28-,29-,30+,31+,33?;/m0./s1
• InChIKey: JGXQTFKUUYEQOW-JZANASNNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-undecyl-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)-13-ethyl-14,18-dihydroxy-8-methyl-15-undecyl-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: 164264123
• PubChem CID: 52994048

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.124353
• LogD (pH = 7.4): 2.124551
• Log P: 2.1243508
• Molar Refractivity: 154.56 cm^3
• Polarizability: 56.496494 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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