CAS 2610-05-1|CHICAGO BLUE 6B|tetrapotassium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxonaphtha...

General Information

Structure

Molecular Formula

C₃₄H₂₄N₆Na₄O₁₆S₄

Molecular Mass

992.80404

Exact Mass

991.97223984

Charge

InChI

InChI=1S/C34H28N6O16S4.4Na/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42;;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4

InChIKey

UPKAWFACSJWKND-UHFFFAOYSA-J

Canonic Smiles

COc1cc(ccc1N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N/N=C/1\C=Cc2c(C1=O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[Na+].COc1c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])ccc(c1)c1cc(OC)c(N/N=C/2\C=Cc3c(C2=O)c(N)c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])cc1

Calculated Properties

JChem

Acid pKa

-3.4086266

H Acceptors

H Donor

LogD (pH = 5.5)

-5.1388526

LogD (pH = 7.4)

-5.1388574

Log P

-4.27171

Molar Refractivity

215.214

Polarizability

82.899506

Polar Surface Area

382.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

tetrapotassium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxonaphthalene-1,3-disulfonate

Synonyms

CHICAGO BLUE 6BBRILLANT BENZO BLUE 6BA

IUPAC name

tetrasodium 4-amino-6-[2-(4-{4-[2-(8-amino-1-oxo-5,7-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]-3-methoxyphenyl}-2-methoxyphenyl)hydrazin-1-ylidene]-5-oxo-5,6-dihydronaphthalene-1,3-disulfonate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties