ethyl sulfate; heptadecyl 3-ethyl-2-heptadecyl-4,5-dihydro-1,3-oxazol-3-ium-4-carboxylate

Systemtic Name: ethyl sulfate; heptadecyl 3-ethyl-2-heptadecyl-4,5-dihydro-1,3-oxazol-3-ium-4-carboxylate Openeye Name: ethyl sulfate; heptadecyl 3-ethyl-2-heptadecyl-4,5-dihydrooxazol-3-ium-4-carboxylate CAS Name: 3-ethyl-2-heptadecyl-4,5-dihydrooxazol-3-ium-4-carboxylic acid heptadecyl ester; ethyl sulfate IUPAC Name: ethyl sulfate; heptadecyl 3-ethyl-2-heptadecyl-4,5-dihydro-1,3-oxazol-3-ium-4-carboxylate Traditional Name: 3-ethyl-2-heptadecyl-2-oxazolin-3-ium-4-carboxylic acid heptadecyl ester; ethyl sulfate Formula: C42H83NO7S MolecularWeight: 746.17592

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=[N+](C(CO1)C(=O)OCCCCCCCCCCCCCCCCC)CC.CCOS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=[N+](C(CO1)C(=O)OCCCCCCCCCCCCCCCCC)CC.CCOS(=O)(=O)[O-]

InChI

InChI=1S/C40H78NO3.C2H6O4S/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-41(6-3)38(37-44-39)40(42)43-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;1-2-6-7(3,4)5/h38H,4-37H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1