sodium [3-(heptadecanoylamino)-4-(octadecanoylamino)phenyl]methyl sulfate

Systemtic Name: sodium [3-(heptadecanoylamino)-4-(octadecanoylamino)phenyl]methyl sulfate Openeye Name: sodium [3-(heptadecanoylamino)-4-(octadecanoylamino)phenyl]methyl sulfate CAS Name: sodium [3-(1-oxoheptadecylamino)-4-(1-oxooctadecylamino)phenyl]methyl sulfate IUPAC Name: sodium [3-(heptadecanoylamino)-4-(octadecanoylamino)phenyl]methyl sulfate Traditional Name: sodium [3-(heptadecanoylamino)-4-stearamido-benzyl] sulfate Formula: C42H75N2NaO6S MolecularWeight: 759.10947

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=C(C=C(C=C1)COS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCCC.[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=C(C=C(C=C1)COS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCCC.[Na+]

InChI

InChI=1S/C42H76N2O6S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-41(45)43-39-35-34-38(37-50-51(47,48)49)36-40(39)44-42(46)33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2;/h34-36H,3-33,37H2,1-2H3,(H,43,45)(H,44,46)(H,47,48,49);/q;+1/p-1