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

Systemtic Name: methyl 2-[[4-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Openeye Name: methyl 2-[[4-[2-(tert-butylamino)-2-oxo-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate CAS Name: 2-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoate Traditional Name: 2-[[4-[2-(tert-butylamino)-2-keto-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]benzoic acid methyl ester Formula: C19H30N3O5S+ MolecularWeight: 412.5236

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H29N3O5S/c1-19(2,3)20-17(23)14-21-10-7-11-22(13-12-21)28(25,26)16-9-6-5-8-15(16)18(24)27-4/h5-6,8-9H,7,10-14H2,1-4H3,(H,20,23)/p+1