N-[19-(4,5-dihydro-1H-imidazol-3-ium-3-yl)henicosan-2-yl]octadecanamide; methyl sulfate

Systemtic Name: N-[19-(4,5-dihydro-1H-imidazol-3-ium-3-yl)henicosan-2-yl]octadecanamide; methyl sulfate Openeye Name: N-[18-(4,5-dihydro-1H-imidazol-3-ium-3-yl)-1-methyl-icosyl]octadecanamide; methyl sulfate CAS Name: N-[19-(4,5-dihydro-1H-imidazol-3-ium-3-yl)heneicosan-2-yl]octadecanamide; methyl sulfate IUPAC Name: N-[19-(4,5-dihydro-1H-imidazol-3-ium-3-yl)henicosan-2-yl]octadecanamide; methyl sulfate Traditional Name: N-[18-(2-imidazolin-1-ium-1-yl)-1-methyl-eicosyl]stearamide; methyl sulfate Formula: C43H87N3O5S MolecularWeight: 758.23298

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(C)CCCCCCCCCCCCCCCCC(CC)[N+]1=CNCC1.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC(C)CCCCCCCCCCCCCCCCC(CC)[N+]1=CNCC1.COS(=O)(=O)[O-]

InChI

InChI=1S/C42H83N3O.CH4O4S/c1-4-6-7-8-9-10-11-12-13-18-21-24-27-30-33-36-42(46)44-40(3)34-31-28-25-22-19-16-14-15-17-20-23-26-29-32-35-41(5-2)45-38-37-43-39-45;1-5-6(2,3)4/h39-41H,4-38H2,1-3H3,(H,44,46);1H3,(H,2,3,4)