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

• ChemBase ID: 187338
• Molecular Formular: C22H27IN2O
• Molecular Mass: 462.36705
• Monoisotopic Mass: 462.11681149
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/C[N+]([C@H]1C4)(CC3)CCC)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: CCC[N+]12CC[C@@]34[C@@H]2C[C@@H](/C(=C/C)/C1)C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C22H26N2O.HI/c1-3-10-24-11-9-22-18-7-5-6-8-19(18)23-21(22)17(14-25)16(12-20(22)24)15(4-2)13-24;/h4-8,14,16,20H,3,9-13H2,1-2H3;1H/b15-4+;/t16-,20-,22+,24?;/m0./s1
• InChIKey: KVSDDUIFISABBJ-HFJBCSIKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243248
• PubChem CID: 44656241

CALCULATED PROPERTIES

• Acid pKa: 15.398069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8901944
• LogD (pH = 7.4): -1.8901944
• Log P: -1.8901944
• Molar Refractivity: 116.0994 cm^3
• Polarizability: 39.081635 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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