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

Systemtic Name: [4-(aminomethyl)-5-hexadecylsulfanyl-pentan-2-yl] benzoate Openeye Name: [3-(aminomethyl)-4-hexadecylsulfanyl-1-methyl-butyl] benzoate CAS Name: benzoic acid [4-(aminomethyl)-5-(hexadecylthio)pentan-2-yl] ester IUPAC Name: [4-(aminomethyl)-5-hexadecylsulfanylpentan-2-yl] benzoate Traditional Name: benzoic acid [3-(aminomethyl)-4-(cetylthio)-1-methyl-butyl] ester Formula: C29H51NO2S MolecularWeight: 477.78574

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)CN

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(CC(C)OC(=O)C1=CC=CC=C1)CN

InChI

InChI=1S/C29H51NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33-25-27(24-30)23-26(2)32-29(31)28-20-17-16-18-21-28/h16-18,20-21,26-27H,3-15,19,22-25,30H2,1-2H3