4-Amino-N-(1-Cyclohexylpyrrolidin-1-Ium-3-Yl)-N-Methylbenzamide (E)-4-Hydroxy-4-Oxobut-2-Enoate
[CAS# 102585-97-7]

Identification

• Name: 4-Amino-N-(1-Cyclohexylpyrrolidin-1-Ium-3-Yl)-N-Methylbenzamide (E)-4-Hydroxy-4-Oxobut-2-Enoate
• Synonyms: 4-Amino-N-(1-Cyclohexylpyrrolidin-1-Ium-3-Yl)-N-Methyl-Benzamide; (E)-4-Hydroxy-4-Oxo-But-2-Enoate; 4-Amino-N-(1-Cyclohexyl-3-Pyrrolidin-1-Iumyl)-N-Methylbenzamide; (E)-4-Hydroxy-4-Oxobut-2-Enoate; 4-Amino-N-(1-Cyclohexylpyrrolidin-1-Ium-3-Yl)-N-Methyl-Benzamide; (E)-4-Hydroxy-4-Keto-But-2-Enoate
• Molecular Formula: C₂₂H₃₁N₃O₅
• Molecular Weight: 417.50
• CAS Registry Number: 102585-97-7
• SMILES: C3=C(C(=O)N(C2C[NH+](C1CCCCC1)CC2)C)C=CC(=C3)N.O=C([O-])\C=C\C(=O)O
• InChI: 1S/C18H27N3O.C4H4O4/c1-20(18(22)14-7-9-15(19)10-8-14)17-11-12-21(13-17)16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h7-10,16-17H,2-6,11-13,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: UUTCSRWJAKFMIJ-WLHGVMLRSA-N

Properties

• Boiling point: 491.3°C at 760 mmHg (Cal.)
• Flash point: 250.9°C (Cal.)