(9S)-5,16-dihydroxy-4,15-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium

• ChemBase ID: 305103
• Molecular Formular: C20H24NO4+
• Molecular Mass: 342.40886
• Monoisotopic Mass: 342.17053325
• SMILES: c1(c(c2c3c(c1)CC[N+]([C@H]3Cc1c2cc(c(c1)O)OC)(C)C)O)OC
• Canonical SMILES: COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(OC)cc3CC[N+]1(C)C
• InChI: InChI=1S/C20H23NO4/c1-21(2)6-5-11-9-17(25-4)20(23)19-13-10-16(24-3)15(22)8-12(13)7-14(21)18(11)19/h8-10,14H,5-7H2,1-4H3,(H-,22,23)/p+1/t14-/m0/s1
• InChIKey: ZDVDVLRYVOZWMP-AWEZNQCLSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-5,16-dihydroxy-4,15-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
• IUPAC Traditional name: (9S)-5,16-dihydroxy-4,15-dimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaen-10-ium
• Synonyms: Laurifoline

Database IDs

• CAS Number: 7224-61-5

CALCULATED PROPERTIES

• Acid pKa: 9.333971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3748
• LogD (pH = 7.4): -0.97344255
• Log P: -1.3833978
• Molar Refractivity: 108.8281 cm^3
• Polarizability: 38.40317 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown powder

Product Information

• Purity: 96.0