6-azanyl-2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-5-(4-phenyl-1,3-thiazol-2-yl)pyridin-1-ium-3-carbonitrile

Systemtic Name: 6-azanyl-2-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-5-(4-phenyl-1,3-thiazol-2-yl)pyridin-1-ium-3-carbonitrile Openeye Name: 6-amino-2-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-5-(4-phenylthiazol-2-yl)pyridin-1-ium-3-carbonitrile CAS Name: 6-amino-2-[[2-(1-azepanyl)-2-oxoethyl]thio]-5-(4-phenyl-2-thiazolyl)-3-pyridin-1-iumcarbonitrile IUPAC Name: 6-amino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-5-(4-phenyl-1,3-thiazol-2-yl)pyridin-1-ium-3-carbonitrile Traditional Name: 6-amino-2-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-5-(4-phenylthiazol-2-yl)pyridin-1-ium-3-carbonitrile Formula: C23H24N5OS2+ MolecularWeight: 450.59956

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=[NH+]C(=C(C=C2C#N)C3=NC(=CS3)C4=CC=CC=C4)N

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=[NH+]C(=C(C=C2C#N)C3=NC(=CS3)C4=CC=CC=C4)N

InChI

InChI=1S/C23H23N5OS2/c24-13-17-12-18(23-26-19(14-30-23)16-8-4-3-5-9-16)21(25)27-22(17)31-15-20(29)28-10-6-1-2-7-11-28/h3-5,8-9,12,14H,1-2,6-7,10-11,15H2,(H2,25,27)/p+1