1-(1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase ID: 190932
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(n(c(=O)n(c1=O)C)C)[O-])C1[NH+](C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: [O-]c1c(c(=O)n(c(=O)n1C)C)C1c2ccccc2CC([NH+]1C)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)10-11-8-6-7-9-12(11)14(21(18)5)13-15(22)19(3)17(24)20(4)16(13)23/h6-9,14,22H,10H2,1-5H3
• InChIKey: XLOYQRFIVDDJAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-6-oxido-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC Traditional name: 1-(1,3-dimethyl-4-oxido-2,6-dioxopyrimidin-5-yl)-2,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-2-ium

Database IDs

• PubChem SID: 164246842
• PubChem CID: 3730866

CALCULATED PROPERTIES

• Acid pKa: 6.354339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5959464
• LogD (pH = 7.4): 0.2069704
• Log P: 0.19822885
• Molar Refractivity: 123.1164 cm^3
• Polarizability: 34.859844 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds