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

Systemtic Name: 4-(1,4-diazepan-4-ium-1-ylsulfonyl)benzenecarbonitrile Openeye Name: 4-(1,4-diazepan-4-ium-1-ylsulfonyl)benzonitrile CAS Name: 4-(1,4-diazepan-4-ium-1-ylsulfonyl)benzonitrile IUPAC Name: 4-(1,4-diazepan-4-ium-1-ylsulfonyl)benzonitrile Traditional Name: 4-(1,4-diazepan-4-ium-1-ylsulfonyl)benzonitrile Formula: C12H16N3O2S+ MolecularWeight: 266.33934

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H15N3O2S/c13-10-11-2-4-12(5-3-11)18(16,17)15-8-1-6-14-7-9-15/h2-5,14H,1,6-9H2/p+1