methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-octadecanoylsulfanylethanoyl)amino]ethanoate

Systemtic Name: methyl 2-[(3-bromanyl-2,6-dimethyl-phenyl)-(2-octadecanoylsulfanylethanoyl)amino]ethanoate Openeye Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)acetate CAS Name: 2-(3-bromo-2,6-dimethyl-N-[1-oxo-2-(1-oxooctadecylthio)ethyl]anilino)acetic acid methyl ester IUPAC Name: methyl 2-(3-bromo-2,6-dimethyl-N-(2-octadecanoylsulfanylacetyl)anilino)acetate Traditional Name: 2-(3-bromo-2,6-dimethyl-N-[2-(stearoylthio)acetyl]anilino)acetic acid methyl ester Formula: C31H50BrNO4S MolecularWeight: 612.702

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)C1=C(C=CC(=C1C)Br)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)SCC(=O)N(CC(=O)OC)C1=C(C=CC(=C1C)Br)C

InChI

InChI=1S/C31H50BrNO4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(36)38-24-28(34)33(23-29(35)37-4)31-25(2)21-22-27(32)26(31)3/h21-22H,5-20,23-24H2,1-4H3