methyl sulfate; 4-(2-nonadecan-2-yl-4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-1-amine

Systemtic Name: methyl sulfate; 4-(2-nonadecan-2-yl-4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-1-amine Openeye Name: 4-[2-(1-methyloctadecyl)-4,5-dihydro-1H-imidazol-3-ium-3-yl]icosan-1-amine; methyl sulfate CAS Name: methyl sulfate; 4-(2-nonadecan-2-yl-4,5-dihydro-1H-imidazol-3-ium-3-yl)-1-eicosanamine IUPAC Name: methyl sulfate; 4-(2-nonadecan-2-yl-4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-1-amine Traditional Name: 4-[2-(1-methyloctadecyl)-2-imidazolin-1-ium-1-yl]eicosylamine; methyl sulfate Formula: C43H89N3O4S MolecularWeight: 744.24946

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C)C1=[N+](CCN1)C(CCCCCCCCCCCCCCCC)CCCN.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C)C1=[N+](CCN1)C(CCCCCCCCCCCCCCCC)CCCN.COS(=O)(=O)[O-]

InChI

InChI=1S/C42H85N3.CH4O4S/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-34-40(3)42-44-38-39-45(42)41(36-33-37-43)35-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h40-41H,4-39,43H2,1-3H3;1H3,(H,2,3,4)