CAS 1668-00-4|3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxo-3,4,5,6-tetrahydronaphthalene-2,7-disulfonic acid|2,7-DI-o-(ARSONOPHENYLAZO)-1,8-DIHYDROXYNAPHTHALENE-3,6-DISULFONIC ACID|ARSENA...

General Information

Structure

Molecular Formula

C₂₂H₁₈As₂N₄O₁₄S₂

Molecular Mass

776.36992

Exact Mass

775.86928528

Charge

InChI

InChI=1S/C22H18As2N4O14S2/c29-21-18-11(9-16(43(37,38)39)19(21)27-25-14-7-3-1-5-12(14)23(31,32)33)10-17(44(40,41)42)20(22(18)30)28-26-15-8-4-2-6-13(15)24(34,35)36/h1-10,25-26H,(H2,31,32,33)(H2,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

TVMZRHVOFZTNET-UHFFFAOYSA-N

Canonic Smiles

O=c1c2=c(cc(/c/1=N\Nc1ccccc1[As](=O)(O)O)S(=O)(=O)O)cc(/c(=N/Nc1ccccc1[As](=O)(O)O)/c2=O)S(=O)(=O)O

Isomeric Smiles

O[As](=O)(O)c1ccccc1N/N=c/1\c(=O)c2=c(cc1S(=O)(=O)O)cc(/c(=N\Nc1ccccc1[As](=O)(O)O)/c2=O)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-1.8637013

H Acceptors

H Donor

LogD (pH = 5.5)

-7.7974906

LogD (pH = 7.4)

-8.415794

Log P

0.7022

Molar Refractivity

146.4196

Polarizability

60.97303

Polar Surface Area

306.72

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxo-3,4,5,6-tetrahydronaphthalene-2,7-disulfonic acid

Synonyms

2,7-DI-o-(ARSONOPHENYLAZO)-1,8-DIHYDROXYNAPHTHALENE-3,6-DISULFONIC ACIDARSENAZO III2,7-Bis(2-arsonophenylazo)-1, 8-dihydroxy-3, 6-naphthalene disulfonic acid2,2'-[1, 8-dihydroxy-3,6-disulfo-2, 7-naphthalene-bis(azo)dibenzenearsonic acid

IUPAC Traditional name

3,6-bis[2-(2-arsonophenyl)hydrazin-1-ylidene]-4,5-dioxonaphthalene-2,7-disulfonic acid

Names and Identifiers

Registration numbers

CAS Number

1668-00-4

PubChem SID

162088312

PubChem CID

9810878

Registration numbers

Properties