(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-heptyl-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 iodide

• ChemBase ID: 208405
• Molecular Formular: C27H41IN2O2
• Molecular Mass: 552.53111
• Monoisotopic Mass: 552.22127656
• 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)CCCCCCC.[I-]
• Canonical SMILES: CCCCCCC[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.[I-]
• InChI: InChI=1S/C27H41N2O2.HI/c1-4-6-7-8-11-14-29-21-15-18(17(5-2)26(29)31)23-22(29)16-27(25(23)30)19-12-9-10-13-20(19)28(3)24(21)27;/h9-10,12-13,17-18,21-26,30-31H,4-8,11,14-16H2,1-3H3;1H/q+1;/p-1/t17-,18+,21?,22-,23?,24-,25-,26+,27+,29?;/m0./s1
• InChIKey: XWAIXPIVDYGWKH-XULNKUJHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-heptyl-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 iodide
• IUPAC Traditional name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-15-heptyl-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 iodide

Database IDs

• PubChem SID: 164264315
• PubChem CID: 52994053

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3460783
• LogD (pH = 7.4): 0.34627646
• Log P: 0.3460762
• Molar Refractivity: 136.156 cm^3
• Polarizability: 49.12115 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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