1-(4-butan-2-ylphenyl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(4-butan-2-ylphenyl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(allylamino)-2-pyridin-1-ium-1-yl-1-(4-sec-butylphenyl)-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(4-butan-2-ylphenyl)-3-mercapto-3-(prop-2-enylamino)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(4-butan-2-ylphenyl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 3-(allylamino)-3-mercapto-2-pyridin-1-ium-1-yl-1-(4-sec-butylphenyl)prop-2-en-1-one Formula: C21H25N2OS+ MolecularWeight: 353.501

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)C(=O)C(=C(NCC=C)S)[N+]2=CC=CC=C2

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)C(=O)C(=C(NCC=C)S)[N+]2=CC=CC=C2

InChI

InChI=1S/C21H24N2OS/c1-4-13-22-21(25)19(23-14-7-6-8-15-23)20(24)18-11-9-17(10-12-18)16(3)5-2/h4,6-12,14-16H,1,5,13H2,2-3H3,(H-,22,24,25)/p+1