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

Systemtic Name: (Z)-1-(3-nitrophenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: (Z)-3-(benzylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: (Z)-3-mercapto-1-(3-nitrophenyl)-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: (Z)-3-(benzylamino)-1-(3-nitrophenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: (Z)-3-(benzylamino)-3-mercapto-1-(3-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(=CC=C2)[N+](=O)[O-])[N+]3=CC=CC=C3)S

Isomeric SMILES

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

InChI

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