2-[[4-azanyl-3-cyano-1-phenyl-5-(phenylcarbonyl)pyrrol-2-yl]methylsulfanyl]-4-(dimethylamino)pyridin-1-ium-3-carbonitrile

Systemtic Name: 2-[[4-azanyl-3-cyano-1-phenyl-5-(phenylcarbonyl)pyrrol-2-yl]methylsulfanyl]-4-(dimethylamino)pyridin-1-ium-3-carbonitrile Openeye Name: 2-[(4-amino-5-benzoyl-3-cyano-1-phenyl-pyrrol-2-yl)methylsulfanyl]-4-(dimethylamino)pyridin-1-ium-3-carbonitrile CAS Name: 2-[(4-amino-5-benzoyl-3-cyano-1-phenyl-2-pyrrolyl)methylthio]-4-(dimethylamino)-3-pyridin-1-iumcarbonitrile IUPAC Name: 2-[(4-amino-5-benzoyl-3-cyano-1-phenylpyrrol-2-yl)methylsulfanyl]-4-(dimethylamino)pyridin-1-ium-3-carbonitrile Traditional Name: 2-[(4-amino-5-benzoyl-3-cyano-1-phenyl-pyrrol-2-yl)methylthio]-4-(dimethylamino)pyridin-1-ium-3-carbonitrile Formula: C27H23N6OS+ MolecularWeight: 479.57612

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=C(C(=[NH+]C=C1)SCC2=C(C(=C(N2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)N)C#N)C#N

Isomeric SMILES

CN(C)C1=C(C(=[NH+]C=C1)SCC2=C(C(=C(N2C3=CC=CC=C3)C(=O)C4=CC=CC=C4)N)C#N)C#N

InChI

InChI=1S/C27H22N6OS/c1-32(2)22-13-14-31-27(21(22)16-29)35-17-23-20(15-28)24(30)25(26(34)18-9-5-3-6-10-18)33(23)19-11-7-4-8-12-19/h3-14H,17,30H2,1-2H3/p+1