[(E)-3-methyl-3-[(E)-octadec-9-enyl]henicos-12-enyl]oxidanium; methyl sulfate

Systemtic Name: [(E)-3-methyl-3-[(E)-octadec-9-enyl]henicos-12-enyl]oxidanium; methyl sulfate Openeye Name: [(E)-3-methyl-3-[(E)-octadec-9-enyl]henicos-12-enyl]oxonium; methyl sulfate CAS Name: [(E)-3-methyl-3-[(E)-octadec-9-enyl]heneicos-12-enyl]oxonium; methyl sulfate IUPAC Name: [(E)-3-methyl-3-[(E)-octadec-9-enyl]henicos-12-enyl]oxidanium; methyl sulfate Traditional Name: [(E)-3-methyl-3-[(E)-octadec-9-enyl]heneicos-12-enyl]oxonium; methyl sulfate Formula: C41H82O5S MolecularWeight: 687.15178

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCC(C)(CCCCCCCCC=CCCCCCCCC)CC[OH2+].COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCC(CC[OH2+])(CCCCCCCC/C=C/CCCCCCCC)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C40H78O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,41H,4-17,22-39H2,1-3H3;1H3,(H,2,3,4)/b20-18+,21-19+;