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

Systemtic Name: 1-(4-nitrophenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 3-mercapto-1-(4-nitrophenyl)-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-3-mercapto-1-(4-nitrophenyl)-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C21H18N3O3S+ MolecularWeight: 392.45092

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O3S/c25-20(17-9-11-18(12-10-17)24(26)27)19(23-13-5-2-6-14-23)21(28)22-15-16-7-3-1-4-8-16/h1-14H,15H2,(H-,22,25,28)/p+1