Ammonium 2-propanaminium 4-({1-[(9Z)-9-octadecenoylamino]-2-propanyl}oxy)-4-oxo-3-sulfonatobutanoate (1:1:1)
[CAS# 94159-68-9]

Identification

• Name: Ammonium 2-propanaminium 4-({1-[(9Z)-9-octadecenoylamino]-2-propanyl}oxy)-4-oxo-3-sulfonatobutanoate (1:1:1)
• Synonyms: ammonium isopropylammonium 1-[1-methyl-2-(oleoylamino)ethyl] sulphonatosuccinate
• Molecular Formula: C₂₈H₅₇N₃O₈S
• Molecular Weight: 595.83
• CAS Registry Number: 94159-68-9
• EINECS: 303-248-0
• SMILES: [NH4+].[O-]S(=O)(=O)C(CC([O-])=O)C(=O)OC(C)CNC(=O)CCCCCCC/C=C\CCCCCCCC.[NH3+]C(C)C
• InChI: 1S/C25H45NO8S.C3H9N.H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)26-20-21(2)34-25(30)22(19-24(28)29)35(31,32)33;1-3(2)4;/h10-11,21-22H,3-9,12-20H2,1-2H3,(H,26,27)(H,28,29)(H,31,32,33);3H,4H2,1-2H3;1H3/b11-10-
• InChIKey: JPZAHCNEFAGBBS-PQBRBDCOSA-N

Properties

• Boiling point: 788.4°C at 760 mmHg (Cal.)
• Flash point: 430.6°C (Cal.)