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

Systemtic Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C21H32N3O5S+ MolecularWeight: 438.56088

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O5S/c1-2-29-21(26)18-7-9-19(10-8-18)30(27,28)24-15-13-22(14-16-24)17-20(25)23-11-5-3-4-6-12-23/h7-10H,2-6,11-17H2,1H3/p+1