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

• ChemBase ID: 185959
• Molecular Formular: C24H31IN2O
• Molecular Mass: 490.42021
• Monoisotopic Mass: 490.14811162
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/C[N+]([C@H]1C4)(CC3)CCCCC)C=O)Nc1c2cccc1.[I-]
• Canonical SMILES: CCCCC[N+]12CC[C@@]34[C@@H]2C[C@@H](/C(=C\C)/C1)C(=C3Nc1c4cccc1)C=O.[I-]
• InChI: InChI=1S/C24H30N2O.HI/c1-3-5-8-12-26-13-11-24-20-9-6-7-10-21(20)25-23(24)19(16-27)18(14-22(24)26)17(4-2)15-26;/h4,6-7,9-10,16,18,22H,3,5,8,11-15H2,1-2H3;1H/b17-4-;/t18?,22-,24+,26?;/m0./s1
• InChIKey: SITSVGNAOWGRBM-ZEKPCPRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,17S)-12-ethylidene-10-formyl-14-pentyl-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)-12-ethylidene-10-formyl-14-pentyl-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: 164241869
• PubChem CID: 44657407

CALCULATED PROPERTIES

• Acid pKa: 15.398069
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.001057
• LogD (pH = 7.4): -1.001057
• Log P: -1.001057
• Molar Refractivity: 125.3014 cm^3
• Polarizability: 42.772034 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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