4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzenecarbonitrile

Systemtic Name: 4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzenecarbonitrile Openeye Name: 4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzonitrile CAS Name: 4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzonitrile IUPAC Name: 4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzonitrile Traditional Name: 4-(1,4-diazepan-4-ium-1-ylsulfonylmethyl)benzonitrile Formula: C13H18N3O2S+ MolecularWeight: 280.36592

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)C#N

Isomeric SMILES

C1C[NH2+]CCN(C1)S(=O)(=O)CC2=CC=C(C=C2)C#N

InChI

InChI=1S/C13H17N3O2S/c14-10-12-2-4-13(5-3-12)11-19(17,18)16-8-1-6-15-7-9-16/h2-5,15H,1,6-9,11H2/p+1