CAS 2519-30-4|tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate|1743 Black|Blue Black BN|Brilliant Acid ...

General Information

Structure

Molecular Formula

C₂₈H₁₇N₅Na₄O₁₄S₄

Molecular Mass

867.67876

Exact Mass

866.92456137

Charge

InChI

InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4

InChIKey

GMMAPXRGRVJYJY-UHFFFAOYSA-J

Canonic Smiles

CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)[O-])/N=N/c1ccc(cc1)S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[Na+].[Na+].CC(=O)Nc1c2c(O)c(/N=N/c3ccc(/N=N/c4ccc(cc4)S(=O)(=O)[O-])c4ccc(cc34)S(=O)(=O)[O-])c(cc2c(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-4.6234245

H Acceptors

H Donor

LogD (pH = 5.5)

-5.0838356

LogD (pH = 7.4)

-5.084217

Log P

-3.9660065

Molar Refractivity

182.4435

Polarizability

71.57813

Polar Surface Area

327.57

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate

Synonyms

Black PNBRILLIANT BLACK BNBlue Black BNBrilliant Acid Black BN Extra Pure A1743 BlackBrilliant Acid Black BNA ExportBlack BNBrilliant BlackFood Black 1Brilliant Black ACI 28440BRILLIANT BLACKBrilliant Black BN

IUPAC Traditional name

tetrapotassium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate tetrasodium 4-acetamido-5-hydroxy-6-(2-{7-sulfonato-4-[2-(4-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1,7-disulfonate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

E Number