3-(benzoyloxy)-4-butyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-4-ium iodide

• ChemBase ID: 187271
• Molecular Formular: C22H25IN2O2
• Molecular Mass: 476.35057
• Monoisotopic Mass: 476.09607605
• SMILES: [N+]1(=C2N(Cc3c1cccc3)CCC2OC(=O)c1ccccc1)CCCC.[I-]
• Canonical SMILES: CCCC[N+]1=C2C(CCN2Cc2c1cccc2)OC(=O)c1ccccc1.[I-]
• InChI: InChI=1S/C22H25N2O2.HI/c1-2-3-14-24-19-12-8-7-11-18(19)16-23-15-13-20(21(23)24)26-22(25)17-9-5-4-6-10-17;/h4-12,20H,2-3,13-16H2,1H3;1H/q+1;/p-1
• InChIKey: YBEZBTVJWFDMAV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)-4-butyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-4-ium iodide
• IUPAC Traditional name: 3-(benzoyloxy)-4-butyl-1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-4-ium iodide

Database IDs

• PubChem SID: 164243181
• PubChem CID: 44657543

CALCULATED PROPERTIES

• Acid pKa: 17.406523
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1225463
• LogD (pH = 7.4): 1.1225463
• Log P: 1.1225463
• Molar Refractivity: 114.0944 cm^3
• Polarizability: 39.72591 Å^3
• Polar Surface Area: 32.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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