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

• ChemBase ID: 222571
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/C[N+]([C@H]1C4)(CC3)C)C=O)N(c1c2cccc1)C.[Cl-]
• Canonical SMILES: C/C=C/1\C[N+]2(C)CC[C@@]34[C@@H]2C[C@@H]1C(=C3N(C)c1c4cccc1)C=O.[Cl-]
• InChI: InChI=1S/C21H25N2O.ClH/c1-4-14-12-23(3)10-9-21-17-7-5-6-8-18(17)22(2)20(21)16(13-24)15(14)11-19(21)23;/h4-8,13,15,19H,9-12H2,1-3H3;1H/q+1;/p-1/b14-4+;/t15?,19-,21+,23?;/m0./s1
• InChIKey: BSRPNYOYQSHPST-GDWGBJJMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12Z,17S)-12-ethylidene-10-formyl-8,14-dimethyl-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 chloride
• IUPAC Traditional name: (1R,11S,12Z,17S)-12-ethylidene-10-formyl-8,14-dimethyl-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 chloride

Database IDs

• PubChem SID: 164278481
• PubChem CID: 52994279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1342597
• LogD (pH = 7.4): -2.134259
• Log P: -2.134259
• Molar Refractivity: 111.0616 cm^3
• Polarizability: 37.235924 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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