3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 280998
• Molecular Formular: C14H16IN3O
• Molecular Mass: 369.20081
• Monoisotopic Mass: 369.03381015
• SMILES: n1(C(=O)N2Cc3c(CC2)cccc3)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCc2c(C1)cccc2.[I-]
• InChI: InChI=1S/C14H16N3O.HI/c1-15-8-9-17(11-15)14(18)16-7-6-12-4-2-3-5-13(12)10-16;/h2-5,8-9,11H,6-7,10H2,1H3;1H/q+1;/p-1
• InChIKey: BPEZTVYDOPXTKQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylimidazol-1-ium iodide
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099740
• PubChem SID: 180666529
• PubChem CID: 22047918

CALCULATED PROPERTIES

• Acid pKa: 17.914
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.4955752
• LogD (pH = 7.4): -2.4955752
• Log P: -2.4955752
• Molar Refractivity: 69.6186 cm^3
• Polarizability: 26.56304 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.654

Product Information

• Purity: 95%