9-(methoxycarbonyl)-10-methylacridin-10-ium methyl sulfate

• ChemBase ID: 172819
• Molecular Formular: C17H17NO6S
• Molecular Mass: 363.38498
• Monoisotopic Mass: 363.07765827
• SMILES: c1cccc2c1c(c1c([n+]2C)cccc1)C(=O)OC.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].COC(=O)c1c2ccccc2[n+](c2c1cccc2)C
• InChI: InChI=1S/C16H14NO2.CH4O4S/c1-17-13-9-5-3-7-11(13)15(16(18)19-2)12-8-4-6-10-14(12)17;1-5-6(2,3)4/h3-10H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: BRNHJGKQDZPTPZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(methoxycarbonyl)-10-methylacridin-10-ium methyl sulfate
• IUPAC Traditional name: 9-(methoxycarbonyl)-10-methylacridin-10-ium methyl sulfate(1-)
• Synonyms: 9-Carboxy-10-methylacridinium Methyl Sulfate Methyl Ester; NSC 147446; 9-(Methoxycarbonyl)-10-methylacridinium Methyl Sulfate

Database IDs

• CAS Number: 5132-82-1
• PubChem SID: 164228729
• PubChem CID: 12813998

CALCULATED PROPERTIES

• Molar Refractivity: 74.7372 cm^3
• Polarizability: 30.992296 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1465622
• LogD (pH = 7.4): -1.1465622
• Log P: -1.1465622

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid