7,8-dimethoxy-11-methyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-11-ium chloride

• ChemBase ID: 185272
• Molecular Formular: C21H24ClNO5
• Molecular Mass: 405.87196
• Monoisotopic Mass: 405.13430055
• SMILES: c12c(CC(=O)c3c(cc4c(c3)OCO4)CC[NH+](C2)C)ccc(c1OC)OC.[Cl-]
• Canonical SMILES: COc1c(OC)ccc2c1C[NH+](C)CCc1c(C(=O)C2)cc2c(c1)OCO2.[Cl-]
• InChI: InChI=1S/C21H23NO5.ClH/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22;/h4-5,9-10H,6-8,11-12H2,1-3H3;1H
• InChIKey: BPAVANNIWODSTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-11-methyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.0^4,^9.0^1^6,^2^0]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-11-ium chloride
• IUPAC Traditional name: 7,8-dimethoxy-11-methyl-2-oxo-17,19-dioxa-11-azatetracyclo[12.7.0.0^4,^9.0^1^6,^2^0]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-11-ium chloride

Database IDs

• PubChem SID: 164241182
• PubChem CID: 43834458

CALCULATED PROPERTIES

• Acid pKa: 15.98228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5328574
• LogD (pH = 7.4): 2.652647
• Log P: 2.6544094
• Molar Refractivity: 112.7452 cm^3
• Polarizability: 39.177536 Å^3
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds