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Trypan Blue
CAS: 72-57-1 | C34H28N6Na4O14S4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-57-1
Molecular Formula:
C34H28N6Na4O14S4
Molecular Mass:
964.85 g/mol
Names and Synonyms:
Trypan Blue
2,7-Naphthalenedisulfonic acid, 3,3′-[(3,3′-dimethyl[1,1′-biphenyl]-4,4′-diyl)bis(2,1-diazenediyl)]bis[5-amino-4-hydroxy-, sodium salt (1:4)
C.I. Direct Blue 14, tetrasodium salt
2,7-Naphthalenedisulfonic acid, 3,3′-[(3,3′-dimethyl[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt
Diphenyl Blue
Blue 3B
C.I. 23850
Amanil Sky Blue R
Bencidal Blue 3B
Benzamine blue
Benzanil Blue 3BN
Benzo blue
Benzo Blue 3BS
Blue EMB
Brasilamina Blue 3B
Chloramine Blue 3B
Chrome Leather Blue 3B
C.I. Direct Blue 14
Congo blue
Cresotine Blue 3B
Diamineblue
Diamine Blue 3B
Diaphtamine Blue TH
Diazine Blue 3B
Diazol Blue 3B
Diphenyl Blue 3B
Direct Blue M 3B
Direct Blue 3B
Hispamin Blue 3BX
Naphthylamine blue
Niagara Blue
Niagara Blue 3B
Paramine Blue 3B
Pontamine Blue 3BX
Sodium ditolyldisazobis-8-amino-1-naphthol-3,6-disulfonate
Trypan Blue BPC
Trypane blue
Trypan blue
Direct Blue 14
Trypan (Congo) Blue
Identifiers:
SMILES:
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.[Na].[Na].[Na].[Na]
InChI:
InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)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);;;;
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 964.85 g/mol | CAS Common Chemistry |
| 964.8540000000002 g/mol | RDKit | |
| 964.0137106960002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trypan_blue | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC=3C=CC(=CC3C)C4=CC=C(N=NC5=C(O)C6=C(N)C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)C(=C4)C)C(=CC2=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C34H28N6O14S4.4Na/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)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=UBHCTCVOHFAILV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Trypan 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 | 5.146840000000004 | RDKit |
| Molar Refractivity | 232.0287999999999 | RDKit |
