brilliant blue G   Click here for help

GtoPdb Ligand ID: 4147

Compound class: Synthetic organic
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2D Structure
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SMILES / InChI / InChIKey
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Canonical SMILES CCOc1ccc(cc1)Nc1ccc(cc1)C(=C1C=CC(=[N+](Cc2cccc(c2)S(=O)(=O)[O-])CC)C=C1C)c1ccc(cc1C)N(Cc1ccc(cc1)S(=O)(=O)[O-])CC.[Na+]
Isomeric SMILES CCOc1ccc(cc1)Nc1ccc(cc1)/C(=C\1/C=C/C(=[N+](\Cc2cccc(c2)S(=O)(=O)[O-])/CC)/C=C1C)/c1ccc(cc1C)N(Cc1ccc(cc1)S(=O)(=O)[O-])CC.[Na+]
InChI InChI=1S/C47H49N3O7S2.Na/c1-6-49(31-35-12-24-43(25-13-35)58(51,52)53)40-20-26-45(33(4)28-40)47(37-14-16-38(17-15-37)48-39-18-22-42(23-19-39)57-8-3)46-27-21-41(29-34(46)5)50(7-2)32-36-10-9-11-44(30-36)59(54,55)56;/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56);/q;+1/p-1
InChI Key NIVDAYXBPZLBDP-UHFFFAOYSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
sodium 3-({[(1E,4E)-4-({4-[(4-ethoxyphenyl)amino]phenyl}(4-{ethyl[(4-sulfonatophenyl)methyl]amino}-2-methylphenyl)methylidene)-3-methylcyclohexa-2,5-dien-1-ylidene](ethyl)azaniumyl}methyl)benzene-1-sulfonate
Database Links Click here for help
CAS Registry No. 6104-58-1 (source: Scifinder)
GtoPdb PubChem SID 178100968
PubChem CID 73755082
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