3-(1H-benzimidazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid

Systemtic Name: 3-(1H-benzimidazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid Openeye Name: 3-(1H-benzimidazol-2-ylsulfanyloxycarbonyl)-3-octadecyl-henicosanoic acid CAS Name: 3-[(1H-benzimidazol-2-ylthio)oxy-oxomethyl]-3-octadecylheneicosanoic acid IUPAC Name: 3-(1H-benzimidazol-2-ylsulfanyloxycarbonyl)-3-octadecylhenicosanoic acid Traditional Name: 3-(1H-benzimidazol-2-ylthio)oxycarbonyl-3-stearyl-heneicosanoic acid Formula: C47H82N2O4S MolecularWeight: 771.22998

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2N1

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CC(=O)O)C(=O)OSC1=NC2=CC=CC=C2N1

InChI

InChI=1S/C47H82N2O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-39-47(41-44(50)51,45(52)53-54-46-48-42-37-33-34-38-43(42)49-46)40-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32,35-36,39-41H2,1-2H3,(H,48,49)(H,50,51)