4-[4-[2-methyl-3-oxidanylidene-1-(3-sulfopropyl)aziridin-1-ium-1-yl]phenyl]hexane-1-sulfonic acid

Systemtic Name: 4-[4-[2-methyl-3-oxidanylidene-1-(3-sulfopropyl)aziridin-1-ium-1-yl]phenyl]hexane-1-sulfonic acid Openeye Name: 4-[4-[2-methyl-3-oxo-1-(3-sulfopropyl)aziridin-1-ium-1-yl]phenyl]hexane-1-sulfonic acid CAS Name: 4-[4-[2-methyl-3-oxo-1-(3-sulfopropyl)-1-aziridin-1-iumyl]phenyl]-1-hexanesulfonic acid IUPAC Name: 4-[4-[2-methyl-3-oxo-1-(3-sulfopropyl)aziridin-1-ium-1-yl]phenyl]hexane-1-sulfonic acid Traditional Name: 4-[4-[2-keto-3-methyl-1-(3-sulfopropyl)ethylenimin-1-ium-1-yl]phenyl]hexane-1-sulfonic acid Formula: C18H28NO7S2+ MolecularWeight: 434.54742

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCCS(=O)(=O)O)C1=CC=C(C=C1)[N+]2(C(C2=O)C)CCCS(=O)(=O)O

Isomeric SMILES

CCC(CCCS(=O)(=O)O)C1=CC=C(C=C1)[N+]2(C(C2=O)C)CCCS(=O)(=O)O

InChI

InChI=1S/C18H27NO7S2/c1-3-15(6-4-12-27(21,22)23)16-7-9-17(10-8-16)19(14(2)18(19)20)11-5-13-28(24,25)26/h7-10,14-15H,3-6,11-13H2,1-2H3,(H-,21,22,23,24,25,26)/p+1