(4-methylphenyl) (2S)-4-methyl-2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)pentanimidothioate

Systemtic Name: (4-methylphenyl) (2S)-4-methyl-2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)pentanimidothioate Openeye Name: p-tolyl (2S)-4-methyl-2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)pentanimidothioate CAS Name: (2S)-4-methyl-2-(4-morpholin-4-iumyl)-N-(3-nitrophenyl)pentanimidothioic acid (4-methylphenyl) ester IUPAC Name: (4-methylphenyl) (2S)-4-methyl-2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)pentanimidothioate Traditional Name: (2S)-4-methyl-2-morpholin-4-ium-4-yl-N-(3-nitrophenyl)thiovalerimidic acid p-tolyl ester Formula: C23H30N3O3S+ MolecularWeight: 428.5676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC(=NC2=CC(=CC=C2)[N+](=O)[O-])C(CC(C)C)[NH+]3CCOCC3

Isomeric SMILES

CC1=CC=C(C=C1)SC(=NC2=CC(=CC=C2)[N+](=O)[O-])[C@H](CC(C)C)[NH+]3CCOCC3

InChI

InChI=1S/C23H29N3O3S/c1-17(2)15-22(25-11-13-29-14-12-25)23(30-21-9-7-18(3)8-10-21)24-19-5-4-6-20(16-19)26(27)28/h4-10,16-17,22H,11-15H2,1-3H3/p+1/t22-/m0/s1