[4-(aminomethyl)-5-hexadecylsulfanyl-pentyl] benzoate

Systemtic Name: [4-(aminomethyl)-5-hexadecylsulfanyl-pentyl] benzoate Openeye Name: [4-(aminomethyl)-5-hexadecylsulfanyl-pentyl] benzoate CAS Name: benzoic acid [4-(aminomethyl)-5-(hexadecylthio)pentyl] ester IUPAC Name: [4-(aminomethyl)-5-hexadecylsulfanylpentyl] benzoate Traditional Name: benzoic acid [4-(aminomethyl)-5-(cetylthio)pentyl] ester Formula: C29H51NO2S MolecularWeight: 477.78574

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCSCC(CCCOC(=O)C1=CC=CC=C1)CN

Isomeric SMILES

CCCCCCCCCCCCCCCCSCC(CCCOC(=O)C1=CC=CC=C1)CN

InChI

InChI=1S/C29H51NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-26-27(25-30)20-19-23-32-29(31)28-21-16-15-17-22-28/h15-17,21-22,27H,2-14,18-20,23-26,30H2,1H3