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Acid Blue 80
CAS: 4474-24-2 | C32H30N2Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4474-24-2
Molecular Formula:
C32H30N2Na2O8S2
Molecular Weight:
680.7120000000003 g/mol
Names and Synonyms:
Acid Blue 80
Sanolin Blue NBL
Dycosweak Acid Brilliant Blue RAW
Weak Acid Brilliant Blue RAWL
Iragon Blue ABHL 80
Vicoacid Blue 80
Acid Milling Blue RAW
Youhaotracid Brilliant Blue RAWL
Best Acid Milling Blue NBL
Rybacid Blue R
Elbenyl Blue C-BN
Acid Brilliant Blue RAW
Kenanthrol Blue BL
Suracid Blue RW
Polar Blue RAWL
Triacid Fast Milling Blue RAW
Lerui Acid Brilliant Blue RAWL
Naphthazine Blue BL
Brilliant Blue Anthraquinone
Tracid Brilliant Blue RAW
Elite Brilliant Blue RAW
Blue RAW
Anadurm Blue M-BL
Sandolan Milling N-BL
Sandolan Milling Blue N-BL
Nylosan Blue F-L 150
Weak Acid Brilliant Blue RAW
Coomassie Blue B
Polar Brilliant Blue RAWL
C-WR Blue 10
Endanil Blue B
Acid Blue 80
Acid Brilliant Blue RAWL
Atlantic Alizarine Milling Blue RB
Stenolana Brilliant Blue BL
Acid Brilliant Blue Anthraquinone
Nylosan Blue C-L
Nylosan Blue F-L
Acid Anthraquinone Brilliant Blue
Polar Brilliant Blue RAW
C.I. Acid Blue 80
Brilliant Alizarine Milling Blue BL
Alizarine Milling Blue R
Alizarine Fast Blue R
C.I. 61585
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, disodium salt
2-Mesitylenesulfonic acid, 4,4′-(1,4-anthraquinonylenediimino)di-, disodium salt
Benzenesulfonic acid, 3,3′-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[2,4,6-trimethyl-, sodium salt (1:2)
Identifiers:
SMILES:
Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O.[Na].[Na]
InChI:
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 680.71 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC4=C(C=C(C(=C4C)S(=O)(=O)O)C)C)C13)NC5=C(C=C(C(=C5C)S(=O)(=O)O)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);; None | Legacy Database |
| cas-inchi-key | InChIKey=VIRSAFQEDINDQI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Acid Blue 80 None | Legacy Database |
| LogP | 5.531520000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 680.7120000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 680.12389648 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 46 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 166.93999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 178.75759999999968 | RDKit |
