dimethyl-[(E)-octadec-9-enoyl]-octadecyl-azanium; ethyl sulfate

Systemtic Name: dimethyl-[(E)-octadec-9-enoyl]-octadecyl-azanium; ethyl sulfate Openeye Name: dimethyl-[(E)-octadec-9-enoyl]-octadecyl-ammonium; ethyl sulfate CAS Name: dimethyl-octadecyl-[(E)-1-oxooctadec-9-enyl]ammonium; ethyl sulfate IUPAC Name: dimethyl-[(E)-octadec-9-enoyl]-octadecylazanium; ethyl sulfate Traditional Name: dimethyl-[(E)-octadec-9-enoyl]-stearyl-ammonium; ethyl sulfate Formula: C40H81NO5S MolecularWeight: 688.13984

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+](C)(C)C(=O)CCCCCCCC=CCCCCCCCC.CCOS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+](C)(C)C(=O)CCCCCCC/C=C/CCCCCCCC.CCOS(=O)(=O)[O-]

InChI

InChI=1S/C38H76NO.C2H6O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-6-7(3,4)5/h20,22H,5-19,21,23-37H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b22-20+;