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

• ChemBase ID: 187125
• Molecular Formular: C19H19IN2O2
• Molecular Mass: 434.27083
• Monoisotopic Mass: 434.04912586
• SMILES: [N+]1(=C2N(Cc3c1cccc3)CCC2OC(=O)c1ccccc1)C.[I-]
• Canonical SMILES: O=C(c1ccccc1)OC1CCN2C1=[N+](C)c1c(C2)cccc1.[I-]
• InChI: InChI=1S/C19H19N2O2.HI/c1-20-16-10-6-5-9-15(16)13-21-12-11-17(18(20)21)23-19(22)14-7-3-2-4-8-14;/h2-10,17H,11-13H2,1H3;1H/q+1;/p-1
• InChIKey: MBHGYPFNFGKPNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243035
• PubChem CID: 44657918

CALCULATED PROPERTIES

• Acid pKa: 17.43793
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20135272
• LogD (pH = 7.4): -0.20135272
• Log P: -0.20135272
• Molar Refractivity: 100.2208 cm^3
• Polarizability: 34.19554 Å^3
• Polar Surface Area: 32.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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