2-(carbamoylmethyl)-1-methyl-3,4-dihydroisoquinolin-2-ium chloride

• ChemBase ID: 201341
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: [N+]1(=C(c2c(CC1)cccc2)C)CC(=O)N.[Cl-]
• Canonical SMILES: NC(=O)C[N+]1=C(C)c2c(CC1)cccc2.[Cl-]
• InChI: InChI=1S/C12H14N2O.ClH/c1-9-11-5-3-2-4-10(11)6-7-14(9)8-12(13)15;/h2-5H,6-8H2,1H3,(H-,13,15);1H
• InChIKey: NAJZQTBFYDUFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylmethyl)-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
• IUPAC Traditional name: 2-(carbamoylmethyl)-1-methyl-3,4-dihydroisoquinolin-2-ium chloride

Database IDs

• PubChem SID: 164257251
• PubChem CID: 11413746

CALCULATED PROPERTIES

• Acid pKa: 15.389551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.038306
• LogD (pH = 7.4): -3.0382955
• Log P: -3.0383062
• Molar Refractivity: 70.7426 cm^3
• Polarizability: 22.772282 Å^3
• Polar Surface Area: 46.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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