3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbonitrile

Systemtic Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbonitrile Openeye Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile CAS Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile IUPAC Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile Traditional Name: 3-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile Formula: C13H18N3O2S+ MolecularWeight: 280.36592

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C#N

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C#N

InChI

InChI=1S/C13H17N3O2S/c1-15-6-3-7-16(9-8-15)19(17,18)13-5-2-4-12(10-13)11-14/h2,4-5,10H,3,6-9H2,1H3/p+1