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Reference substances

Currently viewing:
IUPAC name:
hydrogen 3-(((E)-((E)-4-((4-(4-ethoxyphenylamino)phenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dienylidene)(ethyl)ammonio)methyl)benzenesulfonate

Inventory

EC number:
228-060-5
EC name:
Hydrogen [4-[4-(p-ethoxyanilino)-4'-[ethyl(m-sulphonatobenzyl)amino]benzhydrylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(m-sulphonatobenzyl)ammonium, monosodium salt
CAS number:
6104-59-2
CAS number:
6104-59-2
Synonyms
Names:
Identifier:
IUPAC name
hydrogen 3-(((E)-((E)-4-((4-(4-ethoxyphenylamino)phenyl)(4-(ethyl(3-sulfonatobenzyl)amino)phenyl)methylene)cyclohexa-2,5-dienylidene)(ethyl)ammonio)methyl)benzenesulfonate
Identifier:
other: Molecular formula
C45H44N3NaO7S2
Identifier:
other: Molecular formula
C45H45N3O7S2.Na
Identifier:
other: 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
Identifier:
other: 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

Molecular and structural information

Molecular formula:
C45H43N3Na1O7S2
Molecular weight:
ca. 825.9
SMILES notation:
[Na+].O=S([O-])(=O)c1cc(CN(CC)c2ccc(cc2)[C+](c2ccc(Nc3ccc(OCC)cc3)cc2)c2ccc(cc2)N(Cc2cccc(c2)S([O-])(=O)=O)CC)ccc1
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;/h7-30,46H,4-6,31-32H2,1-3H3,(H-,49,50,51,52,53,54);/q;+1/p-1
Structural formula:
Chemical structure

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