N-(2-cyanoethyl)-N-[2-(2-henicosyl-1-methyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]docosanamide; methyl sulfate

Systemtic Name: N-(2-cyanoethyl)-N-[2-(2-henicosyl-1-methyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]docosanamide; methyl sulfate Openeye Name: N-(2-cyanoethyl)-N-[2-(2-henicosyl-1-methyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]docosanamide; methyl sulfate CAS Name: N-(2-cyanoethyl)-N-[2-(2-heneicosyl-1-methyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]docosanamide; methyl sulfate IUPAC Name: N-(2-cyanoethyl)-N-[2-(2-henicosyl-1-methyl-4,5-dihydroimidazole-1,3-diium-1-yl)ethyl]docosanamide; methyl sulfate Traditional Name: N-(2-cyanoethyl)-N-[2-(2-heneicosyl-1-methyl-2-imidazoline-1,3-diium-1-yl)ethyl]behenamide; methyl sulfate Formula: C53H105N4O5S+ MolecularWeight: 910.4896

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCC1=[NH+]CC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC1=[NH+]CC[N+]1(C)CCN(CCC#N)C(=O)CCCCCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

InChI

InChI=1S/C52H101N4O.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-51-54-46-49-56(51,3)50-48-55(47-42-45-53)52(57)44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-44,46-50H2,1-3H3;1H3,(H,2,3,4)/q+1;