11-hydroxy-3,4,10-trimethoxy-7,8-dihydro-6λ5-azatetraphen-6-ylium chloride

• ChemBase ID: 203220
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: [n+]12c(c3c(cc(c(c3)O)OC)CC2)cc2c(c1)c(c(cc2)OC)OC.[Cl-]
• Canonical SMILES: COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)OC.[Cl-]
• InChI: InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H
• InChIKey: KDUDGYVKQSKHQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-hydroxy-3,4,10-trimethoxy-7,8-dihydro-6λ^5-azatetraphen-6-ylium chloride
• IUPAC Traditional name: columbamine chloride

Database IDs

• PubChem SID: 164259130
• PubChem CID: 15840198

CALCULATED PROPERTIES

• Acid pKa: 9.551078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3678207
• LogD (pH = 7.4): -1.3708171
• Log P: -1.3677824
• Molar Refractivity: 96.2005 cm^3
• Polarizability: 39.1194 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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