3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 3-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 3-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 3-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 3-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C19H27N4O3S+ MolecularWeight: 391.50768

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)C#N

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C19H26N4O3S/c20-15-17-6-5-7-18(14-17)27(25,26)23-12-10-21(11-13-23)16-19(24)22-8-3-1-2-4-9-22/h5-7,14H,1-4,8-13,16H2/p+1