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5-Benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

HCID 72236
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Basic information

CAS
16480-43-6
Standard SMILES
O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5)n4)ccc3S(=O)(=O)O)c(O)c12)c1ccccc1
InChIKey
ZWONWYNZSWOYQC-UHFFFAOYSA-N
Molecular formula
C32H23ClN8O14S4
Average molar mass
907.3 g/mol
Monoisotopic mass
905.9905098

Overview

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Names & identifiers

Preferred name
5-Benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
IUPAC
5-benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
English name
Procion Reactive Red 4
Molecular formula
C32H23ClN8O14S4
Molecular weight
907.28

Names & synonyms

16480-43-6Reactive Red 45-Benzamido-3-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acidNSC364366Procion reactive red 417681-50-4Cibaron Brillant Red 3B-ACibaron Brilliant Red 3B-AC.I. Reactive Red 4 parentSCHEMBL18785035DTXSID2010252172,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-((5-((4-chloro-6-((4-sulfophenyl)amino)-1,3,5-triazin-2-yl)amino)-2-sulfophenyl)azo)-4-hydroxy-
Show more names
2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[5-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-
5-benzamido-3-[(E)-[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]azo]-4-hydroxy-naphthalene-2,7-disulfonic acid

Database identifiers

CAS
16480-43-6、17681-50-4
PubChem CID
72236
DTXSID
DTXSID201025217
EC Number
241-663-8

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
388 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
21
Rotatable bonds
12
Heavy atoms
59
Formal charge
0
Complexity
1,950

Physicochemical properties

Density
1.86 · 1.86±0.1 g/cm3(Predicted)
pka
-1.77 · -1.77±0.50(Predicted)

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