2-hydroxyethyl-methyl-bis[(E)-1-oxidanyl-1-oxidanylidene-henicos-12-en-3-yl]azanium; methyl sulfate

Systemtic Name: 2-hydroxyethyl-methyl-bis[(E)-1-oxidanyl-1-oxidanylidene-henicos-12-en-3-yl]azanium; methyl sulfate Openeye Name: bis[(E)-1-(carboxymethyl)nonadec-10-enyl]-(2-hydroxyethyl)-methyl-ammonium; methyl sulfate CAS Name: 2-hydroxyethyl-bis[(E)-1-hydroxy-1-oxoheneicos-12-en-3-yl]-methylammonium; methyl sulfate IUPAC Name: 2-hydroxyethyl-bis[(E)-1-hydroxy-1-oxohenicos-12-en-3-yl]-methylazanium; methyl sulfate Traditional Name: bis[(E)-1-(carboxymethyl)nonadec-10-enyl]-(2-hydroxyethyl)-methyl-ammonium; methyl sulfate Formula: C46H89NO9S MolecularWeight: 832.26516

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C45H85NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(40-44(48)49)46(3,38-39-47)43(41-45(50)51)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h18-21,42-43,47H,4-17,22-41H2,1-3H3,(H-,48,49,50,51);1H3,(H,2,3,4)/b20-18+,21-19+;