(1S,12S,14R,15Z,17R)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-17-ium chloride

• ChemBase ID: 205413
• Molecular Formular: C20H25ClN2O
• Molecular Mass: 344.8783
• Monoisotopic Mass: 344.16554111
• SMILES: [N@@+]12([C@@H]3c4c(C[C@H]1C([C@H](/C(=C/C)/C2)C3)CO)c1c([nH]4)cccc1)C.[Cl-]
• Canonical SMILES: C/C=C/1\C[N@+]2(C)[C@@H]3C([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO.[Cl-]
• InChI: InChI=1S/C20H25N2O.ClH/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23;/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3;1H/q+1;/p-1/b12-3+;/t14-,16?,18-,19?,22+;/m0./s1
• InChIKey: ZMEUNDHRRRZOSF-BKWUNTTRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14R,15Z,17R)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-17-ium chloride
• IUPAC Traditional name: (1S,12S,14R,15Z,17R)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraen-17-ium chloride

Database IDs

• PubChem SID: 164261323
• PubChem CID: 52993981

CALCULATED PROPERTIES

• Acid pKa: 13.89233
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.9538893
• LogD (pH = 7.4): -1.9538893
• Log P: -1.9538893
• Molar Refractivity: 105.2344 cm^3
• Polarizability: 37.24507 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Genuine Natural Compounds