(1R,11S,12E,17S)-14-ethyl-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: 192866
• Molecular Formular: C21H25IN2O
• Molecular Mass: 448.34047
• Monoisotopic Mass: 448.10116143
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/C[N+]([C@H]1C4)(CC3)CC)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: C/C=C\1/C[N+]2(CC)CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C21H24N2O.HI/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23;/h3,5-8,13,15,19H,4,9-12H2,1-2H3;1H/b14-3-;/t15-,19-,21+,23?;/m0./s1
• InChIKey: TWGQYSSSFLKEIP-JRHHXLOWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12E,17S)-14-ethyl-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,12E,17S)-14-ethyl-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: 164248776
• PubChem CID: 44656529

CALCULATED PROPERTIES

• Acid pKa: 15.398069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4127169
• LogD (pH = 7.4): -2.4127169
• Log P: -2.4127169
• Molar Refractivity: 111.5754 cm^3
• Polarizability: 37.236687 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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