ethyl 5-[[4-[2-(diethylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate

Systemtic Name: ethyl 5-[[4-[2-(diethylamino)-2-oxidanylidene-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate Openeye Name: ethyl 5-[[4-[2-(diethylamino)-2-oxo-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate CAS Name: 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[[4-[2-(diethylamino)-2-oxoethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylate Traditional Name: 5-[[4-[2-(diethylamino)-2-keto-ethyl]-1,4-diazepan-4-ium-1-yl]sulfonyl]-1H-pyrazole-4-carboxylic acid ethyl ester Formula: C17H30N5O5S+ MolecularWeight: 416.5156

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=C(C=NN2)C(=O)OCC

Isomeric SMILES

CCN(CC)C(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=C(C=NN2)C(=O)OCC

InChI

InChI=1S/C17H29N5O5S/c1-4-21(5-2)15(23)13-20-8-7-9-22(11-10-20)28(25,26)16-14(12-18-19-16)17(24)27-6-3/h12H,4-11,13H2,1-3H3,(H,18,19)/p+1