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

• ChemBase ID: 189640
• Molecular Formular: C23H29IN2O
• Molecular Mass: 476.39363
• Monoisotopic Mass: 476.13246156
• SMILES: [C@]123C(=C([C@@H]4C(=CC)C[N+]([C@H]1C4)(CC3)CCCC)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: CCCC[N+]12CC[C@@]34[C@@H]2C[C@@H](C(=CC)C1)C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C23H28N2O.HI/c1-3-5-11-25-12-10-23-19-8-6-7-9-20(19)24-22(23)18(15-26)17(13-21(23)25)16(4-2)14-25;/h4,6-9,15,17,21H,3,5,10-14H2,1-2H3;1H/t17-,21-,23+,25?;/m0./s1
• InChIKey: PJYLZVWATFEZJZ-CWGLJVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,17S)-14-butyl-12-ethylidene-10-formyl-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,17S)-14-butyl-12-ethylidene-10-formyl-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: 164245550
• PubChem CID: 52993659

CALCULATED PROPERTIES

• Acid pKa: 15.398069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4456258
• LogD (pH = 7.4): -1.4456258
• Log P: -1.4456258
• Molar Refractivity: 120.7004 cm^3
• Polarizability: 40.926758 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds