8-imino-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-1-ium chloride

• ChemBase ID: 188728
• Molecular Formular: C21H24ClN2O3
• Molecular Mass: 387.87986
• Monoisotopic Mass: 387.14754532
• SMILES: [N+]12C(=CC(=N)C3=C1CC(CC3=O)(C)C)c1c(cc(c(c1)OC)OC)CC2.[Cl-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+]1C2=CC(=N)C2=C1CC(CC2=O)(C)C.[Cl-]
• InChI: InChI=1S/C21H24N2O3.ClH/c1-21(2)10-16-20(17(24)11-21)14(22)9-15-13-8-19(26-4)18(25-3)7-12(13)5-6-23(15)16;/h7-9,22H,5-6,10-11H2,1-4H3;1H
• InChIKey: WUWAYGQMADJTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-imino-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-1-ium chloride
• IUPAC Traditional name: 8-imino-13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-1-ium chloride

Database IDs

• PubChem SID: 164244638
• PubChem CID: 44660226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67634016
• LogD (pH = 7.4): 0.07362932
• Log P: 2.7126827
• Molar Refractivity: 125.535 cm^3
• Polarizability: 38.87675 Å^3
• Polar Surface Area: 63.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds