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

Systemtic Name: 1-(4-tert-butylphenyl)-3-[(phenylmethyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(4-tert-butylphenyl)-3-mercapto-3-[(phenylmethyl)amino]-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(4-tert-butylphenyl)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(4-tert-butylphenyl)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C25H27N2OS+ MolecularWeight: 403.55968

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

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)/p+1