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Direct Blue 218 (Technical Grade)

CAT: 0572-TRC-D492970-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D492970-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28407-37-6
Synonyms
1-Naphthol-3,6-disulfonic acid, 2,2'-(3,3'-dihydroxy-4,4'-biphenylylenebisazo)bis[8-amino-, dicopper deriv., tetrasodium salt (6CI); C.I. Direct Blue 218 (8CI); Copper, [tetrahydrogen-3,3'-[(3,3'-dihydroxy-4,4'-biphenylylene)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato](4-)]di-, tetrasodium salt (7CI); Cuprate(4-), [μ-[[3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium; Cuprate(4-), [μ-[[3,3'-[[3,3'-di(hydroxy-κO)[1,1'-biphenyl]-4,4'-diyl]bis(azo-κN1)]bis[5-amino-4-(hydroxy-κO)-2,7-naphthalenedisulfonato]](8-)]]di-, tetrasodium (9CI); 2,7-Naphthalenedisulfonic acid, 3,3'-[(3,3'-dihydroxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-, copper complex; Amanil Supra Blue 9GL; C.I. 24401; Carta Blue VP; Direct Blue 218; Fastusol Blue 9GLP; Intralite Blue 8GLL; Pontamine Bond Blue B; Pontamine Fast Blue 7GLN
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Smiles
[Na+].[Na+].[Na+].[Na+].Nc1cc(cc2cc(c3c(c12)[O-][Cu+2]4[N]3=Nc5ccc(cc5[O-]4)c6ccc7N=[N]8[Cu+2]([O-]c7c6)[O-]c9c8c(cc%10cc(cc(N)c9%10)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
Molecular Formula
C32 H18 Cu2 N6 O16 S4 . 4 Na
Molecular Weight
1087.81
InChI
InChI=1S/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;2*+2;4*+1/p-8
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Direct Blue 218

C.I. Direct Blue 218 can cause cancer according to The National Toxicology Program.

CAS Number28407-37-6
PubChem CID34237
IUPAC Nametetrasodium;5-amino-3-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonate;copper
Molecular FormulaC32H20Cu2N6Na4O16S4
Molecular Weight1091.9
Topological Polar Surface Area445
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count1
Heavy Atom Count64
Formal Charge0
Complexity1810
SMILES
C1=CC(=C(C=C1C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N)O.[Na+].[Na+].[Na+].[Na+].[Cu].[Cu]
InChI
InChI=1S/C32H24N6O16S4.2Cu.4Na/c33-19-11-17(55(43,44)45)5-15-9-25(57(49,50)51)29(31(41)27(15)19)37-35-21-3-1-13(7-23(21)39)14-2-4-22(24(40)8-14)36-38-30-26(58(52,53)54)10-16-6-18(56(46,47)48)12-20(34)28(16)32(30)42;;;;;;/h1-12,39-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;/q;;;4*+1/p-4
InChIKey
UIECJCJNZREJPJ-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of Direct Blue 218
CAS: 28407-37-6
CID: 34237
Formula: C32H20Cu2N6Na4O16S4
MW: 1091.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1091.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count22
Rotatable Bond Count1
Exact Mass1089.800135
Monoisotopic Mass1089.800135
Topological Polar Surface Area445 Ų
Heavy Atom Count64
Formal Charge0
Complexity1810
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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