2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3,4-dimethylphenyl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3,4-dimethylphenyl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3,4-dimethylphenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-(4-tert-butyl-1-pyridin-1-iumyl)-1-(3,4-dimethylphenyl)-3-mercapto-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3,4-dimethylphenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3,4-dimethylphenyl)-3-mercapto-prop-2-en-1-one Formula: C27H31N2OS+ MolecularWeight: 431.61284

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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=C(C=C3)C(C)(C)C)C

Isomeric SMILES

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

InChI

InChI=1S/C27H30N2OS/c1-19-11-12-22(17-20(19)2)25(30)24(26(31)28-18-21-9-7-6-8-10-21)29-15-13-23(14-16-29)27(3,4)5/h6-17H,18H2,1-5H3,(H-,28,30,31)/p+1