9,10-dimethoxy-2-oxo-4-phenyl-1H,2H,3H,4H,6H,7H-5λ5-[1λ5]pyrido[2,1-a]isoquinolin-5-ylium hydrogen oxalate

• ChemBase ID: 215865
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: [N+]12=C(c3c(cc(c(c3)OC)OC)CC2)CC(=O)CC1c1ccccc1.C(=O)(C(=O)O)[O-]
• Canonical SMILES: OC(=O)C(=O)[O-].COc1cc2CC[N+]3=C(c2cc1OC)CC(=O)CC3c1ccccc1
• InChI: InChI=1S/C21H22NO3.C2H2O4/c1-24-20-10-15-8-9-22-18(14-6-4-3-5-7-14)11-16(23)12-19(22)17(15)13-21(20)25-2;3-1(4)2(5)6/h3-7,10,13,18H,8-9,11-12H2,1-2H3;(H,3,4)(H,5,6)/q+1;/p-1
• InChIKey: FSTFEWWPPKRNBQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-2-oxo-4-phenyl-1H,2H,3H,4H,6H,7H-5λ^5-[1λ^5]pyrido[2,1-a]isoquinolin-5-ylium hydrogen oxalate
• IUPAC Traditional name: 9,10-dimethoxy-2-oxo-4-phenyl-1H,3H,4H,6H,7H-5λ^5-[1λ^5]pyrido[2,1-a]isoquinolin-5-ylium hydrogen oxalate

Database IDs

• PubChem SID: 164271775
• PubChem CID: 44667620

CALCULATED PROPERTIES

• Acid pKa: 10.968105
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08025107
• LogD (pH = 7.4): -0.08006504
• Log P: -0.08025344
• Molar Refractivity: 108.0805 cm^3
• Polarizability: 37.370907 Å^3
• Polar Surface Area: 38.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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