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

• ChemBase ID: 186637
• Molecular Formular: C12H15IN2
• Molecular Mass: 314.16537
• Monoisotopic Mass: 314.02799649
• SMILES: [N+]1(=C2N(Cc3c1cccc3)CCC2)C.[I-]
• Canonical SMILES: C[N+]1=C2CCCN2Cc2c1cccc2.[I-]
• InChI: InChI=1S/C12H15N2.HI/c1-13-11-6-3-2-5-10(11)9-14-8-4-7-12(13)14;/h2-3,5-6H,4,7-9H2,1H3;1H/q+1;/p-1
• InChIKey: QVVCANYTQQCCNS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242547
• PubChem CID: 44659440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.7527926
• LogD (pH = 7.4): -1.7527926
• Log P: -1.7527926
• Molar Refractivity: 68.9502 cm^3
• Polarizability: 22.03626 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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