sodium 3-({[(1Z,4Z)-4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate

Compound number:
MolPort-003-929-065
CAS number: 6104-59-2
IUPAC:
sodium 3-({[(1Z,4Z)-4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate
IUPAC traditional:
sodium 3-({[(1Z,4Z)-4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)methylidene)cyclohexa-2,5-dien-1-ylidene](ethyl)ammonio}methyl)benzenesulfonate
SMILES:
[Na+].CCOc1ccc(Nc2ccc(cc2)C(=C2C=CC(C=C2)=[N+](CC)Cc2cccc(c2)S([O-])(=O)=O)c2ccc(cc2)N(CC)Cc2cccc(c2)S([O-])(=O)=O)cc1 |c:17,20,(8.78,.91,;-13.11,-3.79,;-11.78,-4.56,;-10.45,-3.79,;-9.12,-4.56,;-7.79,-3.79,;-6.46,-4.56,;-6.46,-6.1,;-5.12,-6.87,;-3.79,-6.1,;-3.79,-4.56,;-2.46,-3.79,;-1.12,-4.56,;-1.12,-6.1,;-2.46,-6.87,;.21,-3.79,;.21,-2.25,;-1.12,-1.48,;-1.12,.06,;.21,.83,;1.55,.06,;1.55,-1.48,;.21,2.37,;-1.44,3.3,;-2.77,2.53,;2.18,3.22,;2.18,4.76,;.85,5.53,;.85,7.07,;2.18,7.84,;3.52,7.07,;3.52,5.53,;4.85,7.84,;6.18,7.07,;4.08,9.18,;5.62,9.18,;1.55,-4.56,;1.55,-6.1,;2.88,-6.87,;4.21,-6.1,;4.21,-4.56,;2.88,-3.79,;5.55,-6.87,;5.55,-8.41,;4.21,-9.18,;6.79,-5.99,;7.96,-6.63,;8.36,-8.11,;9.85,-8.51,;10.94,-7.42,;10.54,-5.94,;9.05,-5.54,;11.63,-4.85,;13.11,-5.25,;10.54,-3.76,;12.02,-3.36,;-7.79,-6.87,;-9.12,-6.1,)|
InChI key:
NKLPQNGYXWVELD-UHFFFAOYSA-M
Molecular formula:
C45H44N3NaO7S2
Molecular weight: 825.97
Sample Reformatting

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More Information

Compound Identifiers
Compound number: MolPort-003-929-065
CAS number: 6104-59-2

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000095731759
MFCD00041762
Acid Blue 83
Benzenemethanaminium,N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-,inner salt, monosodium salt
Brilliant blue R
Coomassie Blue R-250
Coomassie Blue R-250, Technical Grade
Coomassie Brilliant Blue R250
N-[4-[[4-[(4-ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfo-benzenemethanaminium, monosodium salt

InChI
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/p-1
InChI key: NKLPQNGYXWVELD-UHFFFAOYSA-M

Calculated Properties
Molecular formula: C45H44N3NaO7S2
Molecular weight: 825.97

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2019 MolPort, v3.17, release date 23-09-2019 12:00 (+0200). All rights reserved.
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