(9R,12R,13S,14R,16S,18S)-15-benzyl-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: 187522
• Molecular Formular: C27H33BrN2O2
• Molecular Mass: 497.46712
• Monoisotopic Mass: 496.17254031
• SMILES: [N+]12([C@@H]3C4[C@H](C5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)Cc1ccccc1.[Br-]
• Canonical SMILES: CC[C@H]1[C@@H]2CC3[N+]([C@@H]1O)([C@@H]1C2[C@@H](O)C2([C@H]3N(C)c3c2cccc3)C1)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C27H33N2O2.BrH/c1-3-17-18-13-21-24-27(19-11-7-8-12-20(19)28(24)2)14-22(23(18)25(27)30)29(21,26(17)31)15-16-9-5-4-6-10-16;/h4-12,17-18,21-26,30-31H,3,13-15H2,1-2H3;1H/q+1;/p-1/t17-,18-,21?,22-,23?,24-,25-,26+,27?,29?;/m0./s1
• InChIKey: DSQPAIPVXHVHNL-ZEMGSYETSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-15-benzyl-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: (9R,12R,13S,14R,16S,18S)-15-benzyl-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: 164243432
• PubChem CID: 52993522

CALCULATED PROPERTIES

• Acid pKa: 12.00937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58705354
• LogD (pH = 7.4): -0.586853
• Log P: -0.5870557
• Molar Refractivity: 133.092 cm^3
• Polarizability: 47.659454 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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