2-[[3-acetamido-4-(4-methylphenyl)sulfanyl-phenyl]carbonylamino]ethyl-methyl-(phenylmethyl)azanium

Systemtic Name: 2-[[3-acetamido-4-(4-methylphenyl)sulfanyl-phenyl]carbonylamino]ethyl-methyl-(phenylmethyl)azanium Openeye Name: 2-[[3-acetamido-4-(p-tolylsulfanyl)benzoyl]amino]ethyl-benzyl-methyl-ammonium CAS Name: 2-[[[3-acetamido-4-[(4-methylphenyl)thio]phenyl]-oxomethyl]amino]ethyl-methyl-(phenylmethyl)ammonium IUPAC Name: 2-[[3-acetamido-4-(4-methylphenyl)sulfanylbenzoyl]amino]ethyl-benzyl-methylazanium Traditional Name: 2-[[3-acetamido-4-(p-tolylthio)benzoyl]amino]ethyl-benzyl-methyl-ammonium Formula: C26H30N3O2S+ MolecularWeight: 448.6003

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC[NH+](C)CC3=CC=CC=C3)NC(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC[NH+](C)CC3=CC=CC=C3)NC(=O)C

InChI

InChI=1S/C26H29N3O2S/c1-19-9-12-23(13-10-19)32-25-14-11-22(17-24(25)28-20(2)30)26(31)27-15-16-29(3)18-21-7-5-4-6-8-21/h4-14,17H,15-16,18H2,1-3H3,(H,27,31)(H,28,30)/p+1