Input interpretation
brilliant blue r
Chemical names and formulas
![formula | C_45H_44N_3NaO_7S_2 name | brilliant blue r IUPAC name | sodium 3-[[[4-[[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-1-cyclohexa-2, 5-dienylidene]methyl]phenyl]-ethylamino]methyl]benzenesulfonate alternate names | acid blue 83 | brilliant indocyanin 6B | C.I. acid blue 83 | coomassie brilliant blue r | Coomassie® brilliant blue R | sodium 3-[[[4-[[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-1-cyclohexa-2, 5-dienylidene]methyl]phenyl]-ethyl-amino]methyl]benzenesulfonate mass fractions | C (carbon) 65.4% | H (hydrogen) 5.37% | N (nitrogen) 5.09% | Na (sodium) 2.78% | O (oxygen) 13.6% | S (sulfur) 7.76%](../image_source/00fe1928811da28f52ba826400371626.png)
formula | C_45H_44N_3NaO_7S_2 name | brilliant blue r IUPAC name | sodium 3-[[[4-[[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-1-cyclohexa-2, 5-dienylidene]methyl]phenyl]-ethylamino]methyl]benzenesulfonate alternate names | acid blue 83 | brilliant indocyanin 6B | C.I. acid blue 83 | coomassie brilliant blue r | Coomassie® brilliant blue R | sodium 3-[[[4-[[4-[(4-ethoxyphenyl)amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]-1-cyclohexa-2, 5-dienylidene]methyl]phenyl]-ethyl-amino]methyl]benzenesulfonate mass fractions | C (carbon) 65.4% | H (hydrogen) 5.37% | N (nitrogen) 5.09% | Na (sodium) 2.78% | O (oxygen) 13.6% | S (sulfur) 7.76%
Structure diagram
Structure diagram
vertex count | 58 edge count | 63 Schultz index | 68262 Wiener index | 16052 Hosoya index | 6.77×10^11 Balaban index | 1.052
Basic properties
molar mass | 826 g/mol phase | solid (at STP) melting point | 177 °C
Units
Chemical identifiers
![CAS number | 6104-59-2 Beilstein number | 5718025 PubChem CID number | 61365 SMILES identifier | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+] InChI identifier | InChI=1/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/fC45H44N3O7S2.Na/h46H;/q-1;m MDL number | MFCD00041762](../image_source/f21501d3001ccd69d6a53343944f6128.png)
CAS number | 6104-59-2 Beilstein number | 5718025 PubChem CID number | 61365 SMILES identifier | CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC.[Na+] InChI identifier | InChI=1/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/fC45H44N3O7S2.Na/h46H;/q-1;m MDL number | MFCD00041762
NFPA label
NFPA label
NFPA health rating | 1 NFPA fire rating | 0 NFPA reactivity rating | 0