5-[(diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid|Reactive Red 1 Dye|@reactive red 1 dye|5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4...

General Information

Structure

Molecular Formula

C₁₉H₁₆N₈O₁₀S₃

Molecular Mass

612.57294

Exact Mass

612.01515175

Charge

InChI

InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)/b27-26+

InChIKey

LOCFSBZWHQIILX-CYYJNZCTSA-N

Canonic Smiles

Nc1nc(nc(n1)N)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O

Isomeric Smiles

Nc1nc(Nc2cc(cc3c2c(O)c(/N=N/c2ccccc2S(=O)(=O)O)c(c3)S(=O)(=O)O)S(=O)(=O)O)nc(N)n1

Calculated Properties

JChem

LogD (pH = 7.4)

-5.33

LogD (pH = 5.5)

-5.57

Log P

-5.31

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

-3.27

Polar Surface Area

310.80

Polarizability

56.17

Molar Refractivity

144.86

LOG S

-5.15

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

5-[(diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid 5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(1E)-2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

Synonyms

Reactive Red 1 Dye5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid5-(4,6-DIAMINO-[1,3,5]TRIAZIN-2-YLAMINO)-4-HYDROXY-3-(2-SULFO-PHENYLAZO)-NAPHTHALENE-2,7-DISULFONIC ACID5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(E)-(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid

IUPAC Traditional name

@reactive red 1 dye reactive red 1 dye

Names and Identifiers

Registration numbers

PubChem CID

5326578446193

PubChem SID

4650490416096659496079606

PubMed Citation Links

11469862

CHEBI ID

CHEBI:45457