4-cyanobutan-2-yl-bis[2-(docosanoylamino)ethyl]azanium; ethyl sulfate

Systemtic Name: 4-cyanobutan-2-yl-bis[2-(docosanoylamino)ethyl]azanium; ethyl sulfate Openeye Name: (3-cyano-1-methyl-propyl)-bis[2-(docosanoylamino)ethyl]ammonium; ethyl sulfate CAS Name: 4-cyanobutan-2-yl-bis[2-(1-oxodocosylamino)ethyl]ammonium; ethyl sulfate IUPAC Name: 4-cyanobutan-2-yl-bis[2-(docosanoylamino)ethyl]azanium; ethyl sulfate Traditional Name: (3-cyano-1-methyl-propyl)-bis[2-(docosanoylamino)ethyl]ammonium; ethyl sulfate Formula: C55H110N4O6S MolecularWeight: 955.5501

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[NH+](CCNC(=O)CCCCCCCCCCCCCCCCCCCCC)C(C)CCC#N.CCOS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)NCC[NH+](CCNC(=O)CCCCCCCCCCCCCCCCCCCCC)C(C)CCC#N.CCOS(=O)(=O)[O-]

InChI

InChI=1S/C53H104N4O2.C2H6O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-52(58)55-47-49-57(51(3)43-42-46-54)50-48-56-53(59)45-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-2-6-7(3,4)5/h51H,4-45,47-50H2,1-3H3,(H,55,58)(H,56,59);2H2,1H3,(H,3,4,5)