CAS 2829-43-8|DIRECT RED 75|6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic a...

General Information

Structure

Molecular Formula

C₃₃H₂₆N₈O₁₅S₄

Molecular Mass

902.86414

Exact Mass

902.04004617

Charge

InChI

InChI=1S/C33H26N8O15S4/c34-21-5-1-15-9-19(57(45,46)47)13-25(42)29(15)31(21)40-38-23-7-3-17(11-27(23)59(51,52)53)36-33(44)37-18-4-8-24(28(12-18)60(54,55)56)39-41-32-22(35)6-2-16-10-20(58(48,49)50)14-26(43)30(16)32/h1-14,42-43H,34-35H2,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

InChIKey

PGWPNHMAKPHTMA-UHFFFAOYSA-N

Canonic Smiles

O=C(Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(N)ccc2c1c(O)cc(c2)S(=O)(=O)O

Isomeric Smiles

Nc1c(/N=N/c2ccc(NC(=O)Nc3ccc(/N=N/c4c(N)ccc5c4c(O)cc(c5)S(=O)(=O)O)c(c3)S(=O)(=O)O)cc2S(=O)(=O)O)c2c(cc1)cc(cc2O)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-3.0479875

H Acceptors

H Donor

LogD (pH = 5.5)

-5.1462317

LogD (pH = 7.4)

-5.6446233

Log P

4.3680406

Molar Refractivity

223.4438

Polarizability

83.75096

Polar Surface Area

400.55

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

DIRECT RED 75Benzo Fast Pink 2 BLCHLORAZOL FAST PINK

IUPAC Traditional name

6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic acid

IUPAC name

6-amino-5-(2-{4-[({4-[2-(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazen-1-yl]-3-sulfophenyl}carbamoyl)amino]-2-sulfophenyl}diazen-1-yl)-4-hydroxynaphthalene-2-sulfonic acid

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

Registration numbers

Properties