[2,5-di(hexadecanoyloxy)-3-oxidanyl-hexan-3-yl]-methyl-azanium; methyl sulfate

Systemtic Name: [2,5-di(hexadecanoyloxy)-3-oxidanyl-hexan-3-yl]-methyl-azanium; methyl sulfate Openeye Name: [3-hexadecanoyloxy-1-(1-hexadecanoyloxyethyl)-1-hydroxy-butyl]-methyl-ammonium; methyl sulfate CAS Name: [3-hydroxy-2,5-bis(1-oxohexadecoxy)hexan-3-yl]-methylammonium; methyl sulfate IUPAC Name: [2,5-di(hexadecanoyloxy)-3-hydroxyhexan-3-yl]-methylazanium; methyl sulfate Traditional Name: [3-hexadecanoyloxy-1-(1-hexadecanoyloxyethyl)-1-hydroxy-butyl]-methyl-ammonium; methyl sulfate Formula: C40H81NO9S MolecularWeight: 752.13744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OC(C)CC(C(C)OC(=O)CCCCCCCCCCCCCCC)([NH2+]C)O.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)CC(C(C)OC(=O)CCCCCCCCCCCCCCC)([NH2+]C)O.COS(=O)(=O)[O-]

InChI

InChI=1S/C39H77NO5.CH4O4S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(41)44-35(3)34-39(43,40-5)36(4)45-38(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-6(2,3)4/h35-36,40,43H,6-34H2,1-5H3;1H3,(H,2,3,4)