[(2E)-2-[[1-(sulfomethyl)quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]methanesulfonic acid

Systemtic Name: [(2E)-2-[[1-(sulfomethyl)quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]methanesulfonic acid Openeye Name: [(2E)-2-[[1-(sulfomethyl)quinolin-1-ium-2-yl]methylene]-1-quinolyl]methanesulfonic acid CAS Name: [(2E)-2-[[1-(sulfomethyl)-2-quinolin-1-iumyl]methylidene]-1-quinolinyl]methanesulfonic acid IUPAC Name: [(2E)-2-[[1-(sulfomethyl)quinolin-1-ium-2-yl]methylidene]quinolin-1-yl]methanesulfonic acid Traditional Name: [(2E)-2-[[1-(sulfomethyl)quinolin-1-ium-2-yl]methylene]-1-quinolyl]methanesulfonic acid Formula: C21H19N2O6S2+ MolecularWeight: 459.51536

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC(=CC3=[N+](C4=CC=CC=C4C=C3)CS(=O)(=O)O)N2CS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C=C/C(=C\C3=[N+](C4=CC=CC=C4C=C3)CS(=O)(=O)O)/N2CS(=O)(=O)O

InChI

InChI=1S/C21H18N2O6S2/c24-30(25,26)14-22-18(11-9-16-5-1-3-7-20(16)22)13-19-12-10-17-6-2-4-8-21(17)23(19)15-31(27,28)29/h1-13H,14-15H2,(H-,24,25,26,27,28,29)/p+1