(E)-1-(4-tert-butylphenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate

Systemtic Name: (E)-1-(4-tert-butylphenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanylidene-prop-1-en-1-olate Openeye Name: (E)-3-(benzylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate CAS Name: (E)-1-(4-tert-butylphenyl)-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate IUPAC Name: (E)-3-(benzylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate Traditional Name: (E)-3-(benzylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-thioxo-prop-1-en-1-olate Formula: C25H26N2OS MolecularWeight: 402.55174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H26N2OS/c1-25(2,3)21-14-12-20(13-15-21)23(28)22(27-16-8-5-9-17-27)24(29)26-18-19-10-6-4-7-11-19/h4-17H,18H2,1-3H3,(H-,26,28,29)