[4-(azidomethyl)-5-hexadecylsulfanyl-pentan-2-yl] benzoate

Systemtic Name: [4-(azidomethyl)-5-hexadecylsulfanyl-pentan-2-yl] benzoate Openeye Name: [3-(azidomethyl)-4-hexadecylsulfanyl-1-methyl-butyl] benzoate CAS Name: benzoic acid [4-(azidomethyl)-5-(hexadecylthio)pentan-2-yl] ester IUPAC Name: [4-(azidomethyl)-5-hexadecylsulfanylpentan-2-yl] benzoate Traditional Name: benzoic acid [3-(azidomethyl)-4-(cetylthio)-1-methyl-butyl] ester Formula: C29H49N3O2S MolecularWeight: 503.78326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)CN=[N+]=[N-]

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)CN=[N+]=[N-]

InChI

InChI=1S/C29H49N3O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-35-25-27(24-31-32-30)23-26(2)34-29(33)28-20-17-16-18-21-28/h16-18,20-21,26-27H,3-15,19,22-25H2,1-2H3