2-azanyl-6-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-6-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl]sulfanyl-pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-6-[[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-6-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-6-[[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl]thio]pyridin-1-ium-3,5-dicarbonitrile Formula: C22H18N5O3S+ MolecularWeight: 432.47502

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C(=O)CSC4=C(C=C(C(=[NH+]4)N)C#N)C#N

Isomeric SMILES

CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C(=O)CSC4=C(C=C(C(=[NH+]4)N)C#N)C#N

InChI

InChI=1S/C22H17N5O3S/c1-12-5-17(13(2)27(12)16-3-4-19-20(7-16)30-11-29-19)18(28)10-31-22-15(9-24)6-14(8-23)21(25)26-22/h3-7H,10-11H2,1-2H3,(H2,25,26)/p+1