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

Systemtic Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-(4-tert-butyl-1-pyridin-1-iumyl)-3-mercapto-1-(4-nitrophenyl)-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-mercapto-1-(4-nitrophenyl)prop-2-en-1-one Formula: C25H26N3O3S+ MolecularWeight: 448.55724

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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=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C25H25N3O3S/c1-25(2,3)20-13-15-27(16-14-20)22(24(32)26-17-18-7-5-4-6-8-18)23(29)19-9-11-21(12-10-19)28(30)31/h4-16H,17H2,1-3H3,(H-,26,29,32)/p+1