1-{[(2,6-dimethylphenyl)carbamoyl]methyl}-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazine-1,4-diium-1,4-bis(olate)

• ChemBase ID: 177369
• Molecular Formular: C24H33N3O6
• Molecular Mass: 459.53532
• Monoisotopic Mass: 459.23693579
• SMILES: c1ccc(c(c1)OCC(C[N+]1(CC[N+](CC1)(CC(=O)Nc1c(cccc1C)C)[O-])[O-])O)OC
• Canonical SMILES: COc1ccccc1OCC(C[N+]1([O-])CC[N+](CC1)([O-])CC(=O)Nc1c(C)cccc1C)O
• InChI: InChI=1S/C24H33N3O6/c1-18-7-6-8-19(2)24(18)25-23(29)16-27(31)13-11-26(30,12-14-27)15-20(28)17-33-22-10-5-4-9-21(22)32-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
• InChIKey: BIUBGFGNJNWYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,6-dimethylphenyl)carbamoyl]methyl}-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazine-1,4-diium-1,4-bis(olate)
• IUPAC Traditional name: 1-{[(2,6-dimethylphenyl)carbamoyl]methyl}-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazine-1,4-diium-1,4-bis(olate)
• Synonyms: N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-piperazineacetamide 1,4-Dioxide; Ranolazine Bis(N-Oxide)

Database IDs

• CAS Number: 1246816-00-1
• PubChem SID: 164233279
• PubChem CID: 71751975

CALCULATED PROPERTIES

• Acid pKa: 13.144325
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.58370876
• LogD (pH = 7.4): 0.5837093
• Log P: 0.5837101
• Molar Refractivity: 127.5502 cm^3
• Polarizability: 47.67508 Å^3
• Polar Surface Area: 121.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R122515

A possible metabolite of Ranolazine (R122500).