16,17-dimethoxy-5,7-dioxa-13λ5-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium hydrate chloride

• ChemBase ID: 119325
• Molecular Formular: C20H20ClNO5
• Molecular Mass: 389.8295
• Monoisotopic Mass: 389.10300043
• SMILES: [n+]12c(c3c(cc4c(c3)OCO4)CC2)cc2c(c1)c(c(cc2)OC)OC.[Cl-].O
• Canonical SMILES: COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.O.[Cl-]
• InChI: InChI=1S/C20H18NO4.ClH.H2O/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;;/h3-4,7-10H,5-6,11H2,1-2H3;1H;1H2/q+1;;/p-1
• InChIKey: BPNJXFPOPCFZOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-5,7-dioxa-13λ^5-azapentacyclo[11.8.0.0^2,^1^0.0^4,^8.0^1^5,^2^0]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium hydrate chloride
• IUPAC Traditional name: berberine hydrate chloride
• Synonyms: 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium chloride hydrate

Database IDs

• PubChem SID: 162107501
• PubChem CID: 155074

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2833123
• LogD (pH = 7.4): -1.2833123
• Log P: -1.2833123
• Molar Refractivity: 93.5233 cm^3
• Polarizability: 38.453724 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-, H2O