3-[1-methyl-4-[(Z)-octadec-9-enoyl]piperazin-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[1-methyl-4-[(Z)-octadec-9-enoyl]piperazin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[1-methyl-4-[(Z)-octadec-9-enoyl]piperazin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[1-methyl-4-[(Z)-1-oxooctadec-9-enyl]-1-piperazin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[1-methyl-4-[(Z)-octadec-9-enoyl]piperazin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[1-methyl-4-[(Z)-octadec-9-enoyl]piperazin-1-ium-1-yl]propane-1-sulfonate Formula: C26H50N2O4S MolecularWeight: 486.7512

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)N1CC[N+](CC1)(C)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)N1CC[N+](CC1)(C)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C26H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(29)27-20-23-28(2,24-21-27)22-18-25-33(30,31)32/h10-11H,3-9,12-25H2,1-2H3/b11-10-