3-(dimethylamino)propyl-[(E)-octadec-9-enoyl]-[(E)-2-oxidanyl-3-oxidanylidene-icos-11-enyl]azanium ethanoate

Systemtic Name: 3-(dimethylamino)propyl-[(E)-octadec-9-enoyl]-[(E)-2-oxidanyl-3-oxidanylidene-icos-11-enyl]azanium ethanoate Openeye Name: 3-(dimethylamino)propyl-[(E)-2-hydroxy-3-oxo-icos-11-enyl]-[(E)-octadec-9-enoyl]ammonium acetate CAS Name: 3-(dimethylamino)propyl-[(E)-2-hydroxy-3-oxoeicos-11-enyl]-[(E)-1-oxooctadec-9-enyl]ammonium acetate IUPAC Name: 3-(dimethylamino)propyl-[(E)-2-hydroxy-3-oxoicos-11-enyl]-[(E)-octadec-9-enoyl]azanium acetate Traditional Name: 3-(dimethylamino)propyl-[(E)-2-hydroxy-3-keto-eicos-11-enyl]-[(E)-octadec-9-enoyl]ammonium acetate Formula: C45H86N2O5 MolecularWeight: 735.17474

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)C(C[NH+](CCCN(C)C)C(=O)CCCCCCCC=CCCCCCCCC)O.CC(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)C(C[NH+](CCCN(C)C)C(=O)CCCCCCC/C=C/CCCCCCCC)O.CC(=O)[O-]

InChI

InChI=1S/C43H82N2O3.C2H4O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-41(46)42(47)40-45(39-35-38-44(3)4)43(48)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2(3)4/h19-22,42,47H,5-18,23-40H2,1-4H3;1H3,(H,3,4)/b21-19+,22-20+;