1,2-dimethyl-3-({4-[3-(morpholin-4-yl)phenoxycarbonyl]phenyl}methyl)-1H-imidazol-3-ium chloride

• ChemBase ID: 81232
• Molecular Formular: C23H26ClN3O3
• Molecular Mass: 427.92384
• Monoisotopic Mass: 427.16626939
• SMILES: [n+]1(c(n(C)cc1)C)Cc1ccc(cc1)C(=O)Oc1cc(ccc1)N1CCOCC1.[Cl-]
• Canonical SMILES: O=C(c1ccc(cc1)C[n+]1ccn(c1C)C)Oc1cccc(c1)N1CCOCC1.[Cl-]
• InChI: InChI=1S/C23H26N3O3.ClH/c1-18-24(2)10-11-26(18)17-19-6-8-20(9-7-19)23(27)29-22-5-3-4-21(16-22)25-12-14-28-15-13-25;/h3-11,16H,12-15,17H2,1-2H3;1H/q+1;/p-1
• InChIKey: GYULLXXTBNFGJD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-3-({4-[3-(morpholin-4-yl)phenoxycarbonyl]phenyl}methyl)-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 2,3-dimethyl-1-({4-[3-(morpholin-4-yl)phenoxycarbonyl]phenyl}methyl)imidazol-1-ium chloride
• Synonyms: 1,2-dimethyl-3-{4-[(3-morpholinophenoxy)carbonyl]benzyl}-1H-imidazol-3-ium chloride

Database IDs

• MDL Number: MFCD01566207
• PubChem SID: 162068351
• PubChem CID: 2777094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.555265
• LogD (pH = 7.4): -0.55526334
• Log P: -0.55526334
• Molar Refractivity: 123.9777 cm^3
• Polarizability: 42.878494 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true