1-(4-methyl-3-nitro-phenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-methyl-3-nitro-phenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-mercapto-1-(4-methyl-3-nitrophenyl)-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-3-mercapto-1-(4-methyl-3-nitro-phenyl)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C22H20N3O3S+ MolecularWeight: 406.4775

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CC=C2)S)[N+]3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C(=C(NCC2=CC=CC=C2)S)[N+]3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H19N3O3S/c1-16-10-11-18(14-19(16)25(27)28)21(26)20(24-12-6-3-7-13-24)22(29)23-15-17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H-,23,26,29)/p+1