Trypan Blue

CAS: 72-57-1 · C34H28N6Na4O14S4

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 72-57-1
Molecular Formula: C34H28N6Na4O14S4
Molecular Mass: 964.85 g/mol

Identifiers

CAS Registry Number

72-57-1

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 Key

UBHCTCVOHFAILV-UHFFFAOYSA-N

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);;;;

Names and Synonyms

Trypan Blue Synonym
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) Synonym
C.I. Direct Blue 14, tetrasodium salt Synonym
2,7-Naphthalenedisulfonic acid, 3,3′-[(3,3′-dimethyl[1,1′-biphenyl]-4,4′-diyl)bis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt Synonym
Diphenyl Blue Synonym
Blue 3B Synonym
C.I. 23850 Synonym
Amanil Sky Blue R Synonym
Bencidal Blue 3B Synonym
Benzamine blue Synonym
Benzanil Blue 3BN Synonym
Benzo blue Synonym
Benzo Blue 3BS Synonym
Blue EMB Synonym
Brasilamina Blue 3B Synonym
Chloramine Blue 3B Synonym
Chrome Leather Blue 3B Synonym
C.I. Direct Blue 14 Synonym
Congo blue Synonym
Cresotine Blue 3B Synonym
Diamineblue Synonym
Diamine Blue 3B Synonym
Diaphtamine Blue TH Synonym
Diazine Blue 3B Synonym
Diazol Blue 3B Synonym
Diphenyl Blue 3B Synonym
Direct Blue M 3B Synonym
Direct Blue 3B Synonym
Hispamin Blue 3BX Synonym
Naphthylamine blue Synonym
Niagara Blue Synonym
Niagara Blue 3B Synonym
Paramine Blue 3B Synonym
Pontamine Blue 3BX Synonym
Sodium ditolyldisazobis-8-amino-1-naphthol-3,6-disulfonate Synonym
Trypan Blue BPC Synonym
Trypane blue Synonym
Trypan blue Synonym
Direct Blue 14 Synonym
Trypan (Congo) 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
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 Å²	RDKit
LogP	5.146840000000004	RDKit
	5.1468	RDKit
Molar Refractivity	232.0287999999999 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 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.

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MW = 964.85 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)

Related molecules

Other compounds with formula C34H28N6Na4O14S4.

Evan'S Blue CAS 314-13-6