6-methyl-5-oxo-5H,6H,11H-6,12λ5-isoindolo[2,1-a]quinazolin-12-ylium 4-methylbenzene-1-sulfonate

• ChemBase ID: 183351
• Molecular Formular: C23H20N2O4S
• Molecular Mass: 420.4809
• Monoisotopic Mass: 420.11437813
• SMILES: [n+]12c(n(c(=O)c3c1cccc3)C)c1c(C2)cccc1.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cn1c2c3ccccc3C[n+]2c2c(c1=O)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C16H13N2O.C7H8O3S/c1-17-15-12-7-3-2-6-11(12)10-18(15)14-9-5-4-8-13(14)16(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,10H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: KYPXUKVAPBYEHN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-oxo-5H,6H,11H-6,12λ^5-isoindolo[2,1-a]quinazolin-12-ylium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 6-methyl-5-oxo-11H-6,12λ^5-isoindolo[2,1-a]quinazolin-12-ylium tosylate

Database IDs

• PubChem SID: 164239261
• PubChem CID: 15495995

CALCULATED PROPERTIES

• Acid pKa: 12.640869
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.62916017
• LogD (pH = 7.4): -0.62915194
• Log P: -0.6291603
• Molar Refractivity: 85.6091 cm^3
• Polarizability: 27.764326 Å^3
• Polar Surface Area: 23.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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