16-methoxy-6-methyl-4-oxo-12,14-dioxa-3,6-diazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-trien-6-ium chloride

• ChemBase ID: 195163
• Molecular Formular: C14H17ClN2O4
• Molecular Mass: 312.74878
• Monoisotopic Mass: 312.08768471
• SMILES: C12[N+](CC(=O)N2)(CCc2c1c(c1c(c2)OCO1)OC)C.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C1NC(=O)C[N+]1(CC2)C.[Cl-]
• InChI: InChI=1S/C14H16N2O4.ClH/c1-16-4-3-8-5-9-12(20-7-19-9)13(18-2)11(8)14(16)15-10(17)6-16;/h5,14H,3-4,6-7H2,1-2H3;1H
• InChIKey: SOAZHARUONQERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-methoxy-6-methyl-4-oxo-12,14-dioxa-3,6-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),9,11(15)-trien-6-ium chloride
• IUPAC Traditional name: 16-methoxy-6-methyl-4-oxo-12,14-dioxa-3,6-diazatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),9,11(15)-trien-6-ium chloride

Database IDs

• PubChem SID: 164251073
• PubChem CID: 44660799

CALCULATED PROPERTIES

• Acid pKa: 9.542885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6876004
• LogD (pH = 7.4): -3.3881145
• Log P: -3.6931734
• Molar Refractivity: 81.6261 cm^3
• Polarizability: 27.54879 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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