C.I. DIRECT BLUE 53

tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate

CAS: 314-13-6

Molecular Formula	`C34H24N6Na4O14S4`
Molecular Weight	960.8 g/mol
Topological Polar Surface Area	404.0 A2
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	20
Rotatable Bonds	5
Exact Mass	959.9824
Heavy Atoms	62
Complexity	1790.0

Chemical Identifiers

CAS Number	314-13-6
SMILES	`CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]`
InChIKey	`ATNOAWAQFYGAOY-UHFFFAOYSA-J`

📖 Product Overview

C.I. DIRECT BLUE 53 (CAS: 314-13-6) is a chemical compound with molecular formula C34H24N6Na4O14S4 and molecular weight 960.8 g/mol. Its IUPAC systematic name is tetrasodium;4-amino-6-[[4-[4-[(8-amino-1-hydroxy-5,7-disulfonatonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,3-disulfonate. Topological Polar Surface Area 404.0 A2 Hydrogen Bond Donors 4 Hydrogen Bond Acceptors 20 Rotatable Bonds 5 Exact Mass 959.9824 Heavy Atoms 62 Complexity 1790.0 InChI Key: ATNOAWAQFYGAOY-UHFFFAOYSA-J. SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+].

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