1-(3-bromophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(3-bromophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-[(phenylmethyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 3-(benzylamino)-1-(3-bromophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(3-bromophenyl)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-3-[(phenylmethyl)amino]-2-propen-1-one IUPAC Name: 3-(benzylamino)-1-(3-bromophenyl)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanylprop-2-en-1-one Traditional Name: 3-(benzylamino)-1-(3-bromophenyl)-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)prop-2-en-1-one Formula: C22H20BrN2O2S+ MolecularWeight: 456.3754

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CNC(=C(C(=O)C2=CC(=CC=C2)Br)[N+]3=CC=CC(=C3)CO)S

Isomeric SMILES

C1=CC=C(C=C1)CNC(=C(C(=O)C2=CC(=CC=C2)Br)[N+]3=CC=CC(=C3)CO)S

InChI

InChI=1S/C22H19BrN2O2S/c23-19-10-4-9-18(12-19)21(27)20(25-11-5-8-17(14-25)15-26)22(28)24-13-16-6-2-1-3-7-16/h1-12,14,26H,13,15H2,(H-,24,27,28)/p+1