3-[[(5-bromanylpyridin-2-yl)diazenyl]-(2-oxidanyl-4-propyl-phenyl)amino]propane-1-sulfonic acid

Systemtic Name: 3-[[(5-bromanylpyridin-2-yl)diazenyl]-(2-oxidanyl-4-propyl-phenyl)amino]propane-1-sulfonic acid Openeye Name: 3-[N-[(5-bromo-2-pyridyl)azo]-2-hydroxy-4-propyl-anilino]propane-1-sulfonic acid CAS Name: 3-[N-[(5-bromo-2-pyridinyl)azo]-2-hydroxy-4-propylanilino]-1-propanesulfonic acid IUPAC Name: 3-(N-[(5-bromopyridin-2-yl)diazenyl]-2-hydroxy-4-propylanilino)propane-1-sulfonic acid Traditional Name: 3-[N-[(5-bromo-2-pyridyl)azo]-2-hydroxy-4-propyl-anilino]propane-1-sulfonic acid Formula: C17H21BrN4O4S MolecularWeight: 457.34204

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=C(C=C1)N(CCCS(=O)(=O)O)N=NC2=NC=C(C=C2)Br)O

Isomeric SMILES

CCCC1=CC(=C(C=C1)N(CCCS(=O)(=O)O)N=NC2=NC=C(C=C2)Br)O

InChI

InChI=1S/C17H21BrN4O4S/c1-2-4-13-5-7-15(16(23)11-13)22(9-3-10-27(24,25)26)21-20-17-8-6-14(18)12-19-17/h5-8,11-12,23H,2-4,9-10H2,1H3,(H,24,25,26)