CAS 25641-18-3|Rosinduline|AZOCARMINE G|potassium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate|sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-dia...

General Information

Structure

Molecular Formula

C₂₈H₁₈N₃NaO₆S₂

Molecular Mass

579.57879

Exact Mass

579.05347159

Charge

InChI

InChI=1S/C28H19N3O6S2.Na/c32-38(33,34)20-12-10-18(11-13-20)29-25-17-27-28(22-15-14-21(16-23(22)25)39(35,36)37)30-24-8-4-5-9-26(24)31(27)19-6-2-1-3-7-19;/h1-17H,(H2,32,33,34,35,36,37);/q;+1/p-1

InChIKey

LUERODMRBLNCFK-UHFFFAOYSA-M

Canonic Smiles

[O-]S(=O)(=O)c1ccc2c(c1)c(Nc1ccc(cc1)S(=O)(=O)[O-])cc1c2nc2ccccc2[n+]1c1ccccc1.[Na+]

Isomeric Smiles

[Na+].[O-]S(=O)(=O)c1ccc(Nc2cc3[n+](c4ccccc4)c4c(cccc4)nc3c3ccc(cc23)S(=O)(=O)[O-])cc1

Calculated Properties

JChem

LogD (pH = 7.4)

1.88

LogD (pH = 5.5)

1.88

Log P

2.47

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-3.01

Polar Surface Area

143.20

Polarizability

56.32

Molar Refractivity

153.85

Data Source

Names and Identifiers

Synonyms

RosindulineAZOCARMINE GAcid Red 101Azocarmine G偶氮胭脂红 GC.I. 50085C.I. 50085azocarmine Gacid red 101

IUPAC Traditional name

potassium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10lambda5-diazatetraphen-10-ylium-2-sulfonate

IUPAC name

sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10$l^{5}-diazatetraphen-10-ylium-2-sulfonate sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate sodium 10-phenyl-12-[(4-sulfonatophenyl)amino]-5,10λ⁵-diazatetraphen-10-ylium-2-sulfonate

Names and Identifiers

Registration numbers

CAS Number

25641-18-3

EC Number

247-157-3

MDL Number

MFCD00042002

PubChem SID

2489050616209031324847257252162804

Color Index Number

50085