2-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride

• ChemBase ID: 195125
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c12c([nH]c3c1cccc3)CC[N+](C2)(Cc1cc(=O)[nH]c(=O)[nH]1)C.[Cl-]
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C[N+]1(C)CCc2c(C1)c1ccccc1[nH]2.[Cl-]
• InChI: InChI=1S/C17H18N4O2.ClH/c1-21(9-11-8-16(22)20-17(23)18-11)7-6-15-13(10-21)12-4-2-3-5-14(12)19-15;/h2-5,8,19H,6-7,9-10H2,1H3,(H-,18,20,22,23);1H
• InChIKey: GFQMPMRUHALRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride
• IUPAC Traditional name: 2-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-ium chloride

Database IDs

• PubChem SID: 164251035
• PubChem CID: 44660664

CALCULATED PROPERTIES

• Acid pKa: 9.561167
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -3.5987916
• LogD (pH = 7.4): -3.5612624
• Log P: -3.5992951
• Molar Refractivity: 99.9691 cm^3
• Polarizability: 34.194008 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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