N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide; methyl sulfate

Systemtic Name: N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide; methyl sulfate Openeye Name: N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide; methyl sulfate CAS Name: N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide; methyl sulfate IUPAC Name: N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadecanamide; methyl sulfate Traditional Name: N-(2-cyanoethyl)-N-[2-(2-heptadecyl-1-methyl-2-imidazolin-1-ium-1-yl)ethyl]stearamide; methyl sulfate Formula: C45H88N4O5S MolecularWeight: 797.26902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NCC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

InChI

InChI=1S/C44H85N4O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-43-46-38-41-48(43,3)42-40-47(39-34-37-45)44(49)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-36,38-42H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1