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Details

Stereochemistry ACHIRAL
Molecular Formula C45H44N3O7S2.Na
Molecular Weight 825.967
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BRILLIANT BLUE R

SMILES

[Na+].CCOC1=CC=C(NC2=CC=C(C=C2)C(C3=CC=C(C=C3)N(CC)CC4=CC=CC(=C4)S([O-])(=O)=O)=C5C=CC(C=C5)=[N+](CC)CC6=CC=CC(=C6)S([O-])(=O)=O)C=C1

InChI

InChIKey=NKLPQNGYXWVELD-UHFFFAOYSA-M
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

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C45H45N3O7S2
Molecular Weight 803.985
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
TKL1K0PT9A
Record Status Validated (UNII)
Record Version