(9S)-16-hydroxy-3,15-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 iodide

• ChemBase ID: 204513
• Molecular Formular: C20H24INO3
• Molecular Mass: 453.31393
• Monoisotopic Mass: 453.08009163
• SMILES: c12[C@H]3[N+](CCc2cc(c(c1c1c(C3)cccc1OC)O)OC)(C)C.[I-]
• Canonical SMILES: COc1cc2CC[N+]([C@@H]3c2c(c1O)c1c(OC)cccc1C3)(C)C.[I-]
• InChI: InChI=1S/C20H23NO3.HI/c1-21(2)9-8-13-11-16(24-4)20(22)19-17(13)14(21)10-12-6-5-7-15(23-3)18(12)19;/h5-7,11,14H,8-10H2,1-4H3;1H/t14-;/m0./s1
• InChIKey: QLBUWVBNKDHOEL-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S)-16-hydroxy-3,15-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 iodide
• IUPAC Traditional name: (9S)-16-hydroxy-3,15-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 iodide

Database IDs

• PubChem SID: 164260423
• PubChem CID: 15694680

CALCULATED PROPERTIES

• Acid pKa: 9.470436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0733682
• LogD (pH = 7.4): -0.7411272
• Log P: -1.0798324
• Molar Refractivity: 106.8472 cm^3
• Polarizability: 37.818443 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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