4-[2-[bis(2-cyanoethyl)azaniumylidene]-1,3,4-thiadiazol-3-yl]butane-1-sulfonate

Systemtic Name: 4-[2-[bis(2-cyanoethyl)azaniumylidene]-1,3,4-thiadiazol-3-yl]butane-1-sulfonate Openeye Name: 4-[2-[bis(2-cyanoethyl)iminio]-1,3,4-thiadiazol-3-yl]butane-1-sulfonate CAS Name: 4-[2-[bis(2-cyanoethyl)iminio]-1,3,4-thiadiazol-3-yl]-1-butanesulfonate IUPAC Name: 4-[2-[bis(2-cyanoethyl)azaniumylidene]-1,3,4-thiadiazol-3-yl]butane-1-sulfonate Traditional Name: 4-[2-[bis(2-cyanoethyl)iminio]-1,3,4-thiadiazol-3-yl]butane-1-sulfonate Formula: C12H17N5O3S2 MolecularWeight: 343.42508

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Descriptors Computed from Structure

Canonical SMILES:

C1=NN(C(=[N+](CCC#N)CCC#N)S1)CCCCS(=O)(=O)[O-]

Isomeric SMILES

C1=NN(C(=[N+](CCC#N)CCC#N)S1)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C12H17N5O3S2/c13-5-3-7-16(8-4-6-14)12-17(15-11-21-12)9-1-2-10-22(18,19)20/h11H,1-4,7-10H2