2-[(2,6-dimethylphenyl)carbamoyl]-1,1-bis(2H3)methylpiperidin-1-ium iodide

• ChemBase ID: 173886
• Molecular Formular: C16H25IN2O
• Molecular Mass: 388.28697
• Monoisotopic Mass: 388.10116143
• SMILES: C1CC[N+](C(C1)C(=O)Nc1c(cccc1C)C)(C)C.[I-]
• Canonical SMILES: O=C(C1CCCC[N+]1(C)C)Nc1c(C)cccc1C.[I-]
• InChI: InChI=1S/C16H24N2O.HI/c1-12-8-7-9-13(2)15(12)17-16(19)14-10-5-6-11-18(14,3)4;/h7-9,14H,5-6,10-11H2,1-4H3;1H
• InChIKey: KSUOTAJHXKBBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)carbamoyl]-1,1-bis(^2H₃)methylpiperidin-1-ium iodide
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)carbamoyl]-1,1-bis(^2H₃)methylpiperidin-1-ium iodide
• Synonyms: 2-[[(2,6-Di(methyl-d3)phenyl)amino]carbonyl]-1,1-dimethyl-piperidinium Iodide; N-Methyl Mepivacaine-d6

Database IDs

• CAS Number: 345261-08-7
• PubChem SID: 164229796
• PubChem CID: 71750423

CALCULATED PROPERTIES

• Acid pKa: 12.04661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.97070915
• LogD (pH = 7.4): -0.9701123
• Log P: -0.9707168
• Molar Refractivity: 92.2333 cm^3
• Polarizability: 30.527483 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Powder

DETAILS

Toronto Research Chemicals - M320042

Side product in the synthesis of labelled Mepivacaine (M225057).