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

Systemtic Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3-chlorophenyl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3-chlorophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-(4-tert-butyl-1-pyridin-1-iumyl)-1-(3-chlorophenyl)-3-mercapto-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3-chlorophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(3-chlorophenyl)-3-mercapto-prop-2-en-1-one Formula: C25H26ClN2OS+ MolecularWeight: 438.00474

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H25ClN2OS/c1-25(2,3)20-12-14-28(15-13-20)22(23(29)19-10-7-11-21(26)16-19)24(30)27-17-18-8-5-4-6-9-18/h4-16H,17H2,1-3H3,(H-,27,29,30)/p+1