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

• ChemBase ID: 207213
• Molecular Formular: C12H15IN2O
• Molecular Mass: 330.16477
• Monoisotopic Mass: 330.02291111
• SMILES: [N+]1(=C2N(Cc3c1cccc3)CC[C@H]2O)C.[I-]
• Canonical SMILES: O[C@@H]1CCN2C1=[N+](C)c1c(C2)cccc1.[I-]
• InChI: InChI=1S/C12H15N2O.HI/c1-13-10-5-3-2-4-9(10)8-14-7-6-11(15)12(13)14;/h2-5,11,15H,6-8H2,1H3;1H/q+1;/p-1/t11-;/m1./s1
• InChIKey: WXTZMJAKANYRGE-RFVHGSKJSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263123
• PubChem CID: 52994018

CALCULATED PROPERTIES

• Acid pKa: 13.0081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6966524
• LogD (pH = 7.4): -2.6966321
• Log P: -2.6966527
• Molar Refractivity: 70.3988 cm^3
• Polarizability: 22.6398 Å^3
• Polar Surface Area: 26.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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