(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-14-ium iodide

• ChemBase ID: 206039
• Molecular Formular: C20H27IN2O
• Molecular Mass: 438.34565
• Monoisotopic Mass: 438.11681149
• SMILES: [C@]123[C@H]4[N+](C/C(=C\C)/[C@@H]([C@@H]([C@@H]1Nc1c2cccc1)CO)C4)(CC3)C.[I-]
• Canonical SMILES: C/C=C/1\C[N+]2(C)CC[C@]34[C@@H]2C[C@@H]1[C@H](CO)[C@@H]3Nc1c4cccc1.[I-]
• InChI: InChI=1S/C20H27N2O.HI/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22;/h3-7,14-15,18-19,21,23H,8-12H2,1-2H3;1H/q+1;/p-1/b13-3+;/t14-,15-,18+,19-,20-,22?;/m0./s1
• InChIKey: WIEFRHOZTRRLHC-GLKLUVJVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-trien-14-ium iodide
• IUPAC Traditional name: (1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-(hydroxymethyl)-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5-trien-14-ium iodide

Database IDs

• PubChem SID: 164261949
• PubChem CID: 71753186

CALCULATED PROPERTIES

• Acid pKa: 15.400193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7497938
• LogD (pH = 7.4): -2.74393
• Log P: -2.7438548
• Molar Refractivity: 106.5611 cm^3
• Polarizability: 36.101387 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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