(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-hexyl-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: 210941
• Molecular Formular: C26H39BrN2O2
• Molecular Mass: 491.50406
• Monoisotopic Mass: 490.2194905
• 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)CCCCCC.[Br-]
• Canonical SMILES: CCCCCC[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/C26H39N2O2.BrH/c1-4-6-7-10-13-28-20-14-17(16(5-2)25(28)30)22-21(28)15-26(24(22)29)18-11-8-9-12-19(18)27(3)23(20)26;/h8-9,11-12,16-17,20-25,29-30H,4-7,10,13-15H2,1-3H3;1H/q+1;/p-1/t16-,17+,20?,21-,22?,23-,24-,25+,26+,28?;/m0./s1
• InChIKey: IQCIVJWSMIGEKR-DNRNZQGLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-hexyl-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)-13-ethyl-15-hexyl-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: 164266851
• PubChem CID: 52994113

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09849036
• LogD (pH = 7.4): -0.098292194
• Log P: -0.09849249
• Molar Refractivity: 131.555 cm^3
• Polarizability: 47.27788 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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