2-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbonitrile

Systemtic Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzenecarbonitrile Openeye Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile CAS Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile IUPAC Name: 2-[(4-methyl-1,4-diazepan-4-ium-1-yl)sulfonyl]benzonitrile Traditional Name: 2-[(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=C2C#N

Isomeric SMILES

C[NH+]1CCCN(CC1)S(=O)(=O)C2=CC=CC=C2C#N

InChI

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