3,4-bis[[(E)-octadec-9-enoyl]oxy]butyl-dimethyl-azanium; methyl sulfate

Systemtic Name: 3,4-bis[[(E)-octadec-9-enoyl]oxy]butyl-dimethyl-azanium; methyl sulfate Openeye Name: 3,4-bis[[(E)-octadec-9-enoyl]oxy]butyl-dimethyl-ammonium; methyl sulfate CAS Name: 3,4-bis[(E)-1-oxooctadec-9-enoxy]butyl-dimethylammonium; methyl sulfate IUPAC Name: 3,4-bis[[(E)-octadec-9-enoyl]oxy]butyl-dimethylazanium; methyl sulfate Traditional Name: 3,4-bis[[(E)-octadec-9-enoyl]oxy]butyl-dimethyl-ammonium; methyl sulfate Formula: C43H83NO8S MolecularWeight: 774.18602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCC(CC[NH+](C)C)OC(=O)CCCCCCCC=CCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CC[NH+](C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC.COS(=O)(=O)[O-]

InChI

InChI=1S/C42H79NO4.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(44)46-39-40(37-38-43(3)4)47-42(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h19-22,40H,5-18,23-39H2,1-4H3;1H3,(H,2,3,4)/b21-19+,22-20+;