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Acid Red 80
CAS: 4478-76-6 | C24H18N2NaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4478-76-6
Molecular Formula:
C24H18N2NaO5S
Molecular Mass:
469.47 g/mol
Names and Synonyms:
Acid Red 80
Benzenesulfonic acid, 2-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-5-methyl-, sodium salt (1:1)
m-Toluenesulfonic acid, 6-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-, monosodium salt
Benzenesulfonic acid, 2-[(2,7-dihydro-3-methyl-2,7-dioxo-3H-naphtho[1,2,3-de]quinolin-6-yl)amino]-5-methyl-, monosodium salt
3H-Naphtho[1,2,3-de]quinoline, benzenesulfonic acid deriv.
Ahcoquinone Rubine R
Alizarine Direct Red 2B
Alizarine Light Red R
Alizarine Rubine R
Alizarine Rubinol R
Alizarine Rubinol R-CF
Anthraquinone Rubine R
Erio Anthracene Rubine R
Erio Fast Rubine R
Erionyl Rubine E 2BFL
Erionyl Rubine ER
Fenalan Ruby R
Nylomine Acid Red B 5B
Solway Rubinol R
Solway Rubinole RA
Superian Rubinol R
Supracen Red 3B
C.I. Acid Red 80
C.I. 68215
Acid Red 80
Acid Red A
Identifiers:
SMILES:
Cc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c(S(=O)(=O)O)c1.[Na]
InChI:
InChI=1S/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.47 g/mol | CAS Common Chemistry |
| 469.47400000000016 g/mol | RDKit | |
| 469.08341195599985 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1C=C2C=3C=CC=CC3C(=O)C=4C(=CC=C(C24)N1C)NC5=CC=C(C=C5S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H18N2O5S.Na/c1-13-7-8-17(20(11-13)32(29,30)31)25-18-9-10-19-22-16(12-21(27)26(19)2)14-5-3-4-6-15(14)24(28)23(18)22;/h3-12,25H,1-2H3,(H,29,30,31); | CAS Common Chemistry |
| InChI Key | InChIKey=ROJLPVGCHUFZQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acid Red 80 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 105.47000000000001 Ų | RDKit |
| LogP | 3.6678200000000016 | RDKit |
| Molar Refractivity | 128.08780000000002 | RDKit |
