sodium 3-[[(4Z)-4-[(5-bromanylpyridin-2-yl)hydrazinylidene]-3-oxidanylidene-cyclohexa-1,5-dien-1-yl]-propyl-amino]propane-1-sulfonate

Systemtic Name: sodium 3-[[(4Z)-4-[(5-bromanylpyridin-2-yl)hydrazinylidene]-3-oxidanylidene-cyclohexa-1,5-dien-1-yl]-propyl-amino]propane-1-sulfonate Openeye Name: sodium 3-[[(4Z)-4-[(5-bromo-2-pyridyl)hydrazono]-3-oxo-cyclohexa-1,5-dien-1-yl]-propyl-amino]propane-1-sulfonate CAS Name: sodium 3-[[(4Z)-4-[(5-bromo-2-pyridinyl)hydrazinylidene]-3-oxo-1-cyclohexa-1,5-dienyl]-propylamino]-1-propanesulfonate IUPAC Name: sodium 3-[[(4Z)-4-[(5-bromopyridin-2-yl)hydrazinylidene]-3-oxocyclohexa-1,5-dien-1-yl]-propylamino]propane-1-sulfonate Traditional Name: sodium 3-[[(4Z)-4-[(5-bromo-2-pyridyl)hydrazono]-3-keto-cyclohexa-1,5-dien-1-yl]-propyl-amino]propane-1-sulfonate Formula: C17H20BrN4NaO4S MolecularWeight: 479.32387

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCCS(=O)(=O)[O-])C1=CC(=O)C(=NNC2=NC=C(C=C2)Br)C=C1.[Na+]

Isomeric SMILES

CCCN(CCCS(=O)(=O)[O-])C1=CC(=O)/C(=N\NC2=NC=C(C=C2)Br)/C=C1.[Na+]

InChI

InChI=1S/C17H21BrN4O4S.Na/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;/h4-7,11-12H,2-3,8-10H2,1H3,(H,19,21)(H,24,25,26);/q;+1/p-1/b20-15-;