4-ethoxy-3-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate

Systemtic Name: 4-ethoxy-3-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate Openeye Name: 4-ethoxy-3-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate CAS Name: 4-ethoxy-3-[[oxo-(3-pyridin-1-iumylamino)methyl]amino]benzenesulfonyl chloride; hydrogen sulfate IUPAC Name: 4-ethoxy-3-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride; hydrogen sulfate Traditional Name: 4-ethoxy-3-(pyridin-1-ium-3-ylcarbamoylamino)benzenesulfonyl chloride bisulfate Formula: C14H16ClN3O8S2 MolecularWeight: 453.87514

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)NC(=O)NC2=C[NH+]=CC=C2.OS(=O)(=O)[O-]

Isomeric SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)Cl)NC(=O)NC2=C[NH+]=CC=C2.OS(=O)(=O)[O-]

InChI

InChI=1S/C14H14ClN3O4S.H2O4S/c1-2-22-13-6-5-11(23(15,20)21)8-12(13)18-14(19)17-10-4-3-7-16-9-10;1-5(2,3)4/h3-9H,2H2,1H3,(H2,17,18,19);(H2,1,2,3,4)