2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate; methyl sulfate

Systemtic Name: 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate; methyl sulfate Openeye Name: 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate; methyl sulfate CAS Name: methyl sulfate; octadecanoic acid 2-[4-methyl-4-[2-(1-oxooctadecoxy)ethyl]-1-piperazin-4-iumyl]ethyl ester IUPAC Name: 2-[4-methyl-4-(2-octadecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl octadecanoate; methyl sulfate Traditional Name: methyl sulfate; stearic acid 2-[4-methyl-4-(2-stearoyloxyethyl)piperazin-4-ium-1-yl]ethyl ester Formula: C46H92N2O8S MolecularWeight: 833.29628

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CC1)(C)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CC1)(C)CCOC(=O)CCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]

InChI

InChI=1S/C45H89N2O4.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-44(48)50-42-38-46-36-39-47(3,40-37-46)41-43-51-45(49)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h4-43H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1