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

• ChemBase ID: 187918
• Molecular Formular: C26H29IN4
• Molecular Mass: 524.43973
• Monoisotopic Mass: 524.14369495
• SMILES: [C@]123C(=C([C@@H]4/C(=C\C)/C[N+]([C@H]1C4)(CC3)C)/C=N/Nc1ccccc1)Nc1c2cccc1.[I-]
• Canonical SMILES: C/C=C\1/C[N+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)/C=N/Nc1ccccc1.[I-]
• InChI: InChI=1S/C26H29N4.HI/c1-3-18-17-30(2)14-13-26-22-11-7-8-12-23(22)28-25(26)21(20(18)15-24(26)30)16-27-29-19-9-5-4-6-10-19;/h3-12,16,20,24,28-29H,13-15,17H2,1-2H3;1H/q+1;/p-1/b18-3-,27-16+;/t20?,24-,26+,30?;/m0./s1
• InChIKey: LXRUDCMUBHHJRR-DZVYVTIMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,17S)-12-ethylidene-14-methyl-10-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-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-14-methyl-10-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-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: 164243828
• PubChem CID: 44659899

CALCULATED PROPERTIES

• Acid pKa: 6.892377
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7046762
• LogD (pH = 7.4): -2.6410325
• Log P: -0.65466017
• Molar Refractivity: 138.5645 cm^3
• Polarizability: 46.805016 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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