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Molecule
Evan'S Blue
CAS: 314-13-6 · C34H28N6Na4O14S4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 314-13-6
- Molecular Formula
- C34H28N6Na4O14S4
- Molecular Mass
- 964.85 g/mol
Identifiers
CAS Registry Number
314-13-6
SMILES
Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O.[Na].[Na].[Na].[Na]
InChI Key
WWWSEHAFEUPVKD-UHFFFAOYSA-N
InChI
InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;
Names and Synonyms
- Evan'S Blue Synonym
- 1,3-Naphthalenedisulfonic acid, 6,6′-[(3,3′-dimethyl[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[4-amino-5-hydroxy-, sodium salt (1:4) Synonym
- Azovan Blue Synonym
- C.I. Direct Blue 53, tetrasodium salt Synonym
- 1,3-Naphthalenedisulfonic acid, 6,6′-[(3,3′-dimethyl[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[4-amino-5-hydroxy-, tetrasodium salt Synonym
- T 1824 Synonym
- C.I. 23860 Synonym
- 4,4′-Bis[7-(1-amino-8-hydroxy-2,4-disulfo)naphthylazo]-3,3′-bitolyl tetrasodium salt Synonym
- Diazol Pure Blue BF Synonym
- Evans Blue Synonym
- C.I. Direct Blue 53 Synonym
- Direct Blue 53 Synonym
- Evan's Blue Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 964.85 g/mol | CAS Common Chemistry |
| 964.8540000000002 g/mol | RDKit | |
| 964.854 g/mol | RDKit | |
| 968.858 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(=C2C=CC(N=NC3=CC=C(C=C3C)C4=CC=C(N=NC=5C=CC=6C(C5O)=C(N)C(=CC6S(=O)(=O)O)S(=O)(=O)O)C(=C4)C)=C(O)C2=C1N)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;; | CAS Common Chemistry |
| InChI Key | InChIKey=WWWSEHAFEUPVKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Evan's Blue | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 359.42 Ų | RDKit |
| LogP | 5.1468400000000045 | RDKit |
| 5.1468 | RDKit | |
| Molar Refractivity | 232.02879999999988 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 964.0137106960002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 964.85 g/mol. Edit any field — others recompute live.
