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Reference substances

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General information

Inventory

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Reference substance information

IUPAC name:
mono(4-(((E)-((E)-4-((4-(4-ethoxyphenylamino)phenyl)(4-(ethyl(4-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dienylidene)(ethyl)ammonio)methyl)benzenesulfonate) sodium salt

Molecular and structural information

Molecular formula:
C45H45N3NaO7S2
Molecular weight:
ca. 826.974
SMILES notation:
[H+].[Na+].CC/[N+](Cc1cccc(c1)S([O-])(=O)=O)=C2\C=C/C(C=C2)=C(\c4ccc(Nc3ccc(OCC)cc3)cc4)c5ccc(cc5)N(Cc6cccc(c6)S([O-])(=O)=O)CC
InChl:
InChI=1S/C45H45N3O7S2.Na/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54;/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54);/q;+1
Structural formula:
Chemical structure