3-[methyl-[4-[[1-(6-oxidanyl-6-oxidanylidene-hexyl)pyridin-1-ium-4-yl]diazenyl]phenyl]amino]propane-1-sulfonate

Systemtic Name: 3-[methyl-[4-[[1-(6-oxidanyl-6-oxidanylidene-hexyl)pyridin-1-ium-4-yl]diazenyl]phenyl]amino]propane-1-sulfonate Openeye Name: 3-[4-[1-(6-hydroxy-6-oxo-hexyl)pyridin-1-ium-4-yl]azo-N-methyl-anilino]propane-1-sulfonate CAS Name: 3-[4-[[1-(6-hydroxy-6-oxohexyl)-4-pyridin-1-iumyl]azo]-N-methylanilino]-1-propanesulfonate IUPAC Name: 3-[4-[[1-(6-hydroxy-6-oxohexyl)pyridin-1-ium-4-yl]diazenyl]-N-methylanilino]propane-1-sulfonate Traditional Name: 3-[4-[1-(6-hydroxy-6-keto-hexyl)pyridin-1-ium-4-yl]azo-N-methyl-anilino]propane-1-sulfonate Formula: C21H28N4O5S MolecularWeight: 448.53582

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCS(=O)(=O)[O-])C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)CCCCCC(=O)O

Isomeric SMILES

CN(CCCS(=O)(=O)[O-])C1=CC=C(C=C1)N=NC2=CC=[N+](C=C2)CCCCCC(=O)O

InChI

InChI=1S/C21H28N4O5S/c1-24(13-5-17-31(28,29)30)20-9-7-18(8-10-20)22-23-19-11-15-25(16-12-19)14-4-2-3-6-21(26)27/h7-12,15-16H,2-6,13-14,17H2,1H3,(H-,26,27,28,29,30)