(9R,12R,13S,14R,16S,18S)-13,15-diethyl-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: 186805
• Molecular Formular: C22H31BrN2O2
• Molecular Mass: 435.39774
• Monoisotopic Mass: 434.15689024
• 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)CC.[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)CC.[Br-]
• InChI: InChI=1S/C22H31N2O2.BrH/c1-4-12-13-10-16-19-22(14-8-6-7-9-15(14)23(19)3)11-17(18(13)20(22)25)24(16,5-2)21(12)26;/h6-9,12-13,16-21,25-26H,4-5,10-11H2,1-3H3;1H/q+1;/p-1/t12-,13-,16?,17-,18?,19-,20-,21+,22?,24?;/m0./s1
• InChIKey: DEUZPRGYTSTPOP-MNFCEQPASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-13,15-diethyl-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)-13,15-diethyl-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: 164242715
• PubChem CID: 52993487

CALCULATED PROPERTIES

• Acid pKa: 12.014683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9547187
• LogD (pH = 7.4): -1.9545207
• Log P: -1.9547209
• Molar Refractivity: 113.228 cm^3
• Polarizability: 39.907948 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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