ethyl 4-[[4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate

Systemtic Name: ethyl 4-[[4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Openeye Name: ethyl 4-[[4-[2-(tert-butylamino)-2-oxo-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate CAS Name: 4-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Traditional Name: 4-[[4-[2-(tert-butylamino)-2-keto-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid ethyl ester Formula: C20H32N3O5S+ MolecularWeight: 426.55018

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NC(C)(C)C

InChI

InChI=1S/C20H31N3O5S/c1-5-28-19(25)16-7-9-17(10-8-16)29(26,27)23-12-6-11-22(13-14-23)15-18(24)21-20(2,3)4/h7-10H,5-6,11-15H2,1-4H3,(H,21,24)/p+1