chempirical

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C44H32N13Na3O11S3CAS 6473-13-81083.97 g/mol

Open in Covalent MOL file
H2NNNSO−OONNHNNNHONNNH2NH2SO−OOSO−OOHONH2Na+Na+Na+
AzoPhenolPrimary amineSecondary amineSulfonic acid

Properties

Molecular formula
C44H32N13Na3O11S3
Molar mass
1083.97 g/mol
Exact mass
1083.1199 Da
logP
9.74Crippen estimate
Polar surface area
418.6 Ų
H-bond donors / acceptors
10 / 21
Rotatable bonds
13

Identifiers

CAS number
6473-13-8
SMILES
Nc1ccc(N=Nc2ccc3cc(S([O-])(=O)=O)c(N=Nc4ccc(Nc5ccc(N=Nc6c(O)c7cc(N=Nc8ccc(N)cc8N)ccc7cc6S([O-])(=O)=O)cc5S([O-])(=O)=O)cc4)c(O)c3c2)c(N)c1.[Na+].[Na+].[Na+]
InChIKey
YLPKQYMRPUJLDG-UHFFFAOYSA-N
InChI
InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;

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Names and synonyms

87 names · show all
  • 2-Naphthalenesulfonic acid, 6-[2-(2,4-diaminophenyl)diazenyl]-3-[2-[4-[[4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]phenyl]amino]-3-sulfophenyl]diazenyl]-4-hydroxy-, sodium salt (1:3)
  • 2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[p-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthyl]azo]anilino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
  • 2-Naphthalenesulfonic acid, 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]phenyl]amino]-3-sulfophenyl]azo]-4-hydroxy-, trisodium salt
  • C.I. 35435
  • Aizen primula black ACH
  • Amanil fast black for
  • Artificial silk black CA
  • Atlantic formaldehyde black GR
  • Bali black A
  • Belaform black G
  • Benzanil fast black 2G
  • Benzonerol A
  • Benzonerol AFA extra
  • Benzonerol black VS
  • Benzonerol VS
  • Benzonerol VSF
  • Calcoform black RN
  • Carbide fast black G
  • Carbide fast black GA
  • Chlorazol black GF
  • Chlorazol black GFP
  • Chrome leather black GA
  • C.I. Direct black 22
  • Cotton black MA
  • Cuprofix black NF
  • Dialuminous black A
  • Diazol fast black J
  • Diazol fast black JN
  • Direct artificial silk black CA
  • Direct fast black C
  • Direct fast black NS
  • Enianerol CA
  • Erie fast black G
  • Fenamin black VA
  • Formaldehyde fast black 2G
  • Formaldehyde fast black G
  • Formaldehyde fast black GA
  • Formal fast black B
  • Formal fast black G
  • Formal fast black GG
  • Formalide black GR
  • Hispamin fast dischargeable black CA
  • Interchem formaldehyde black GDW
  • Kayarus black B
  • Neraldolo DA
  • Nyanza fast black FAM
  • Pharmaform
  • Plutoform black CAD-CF
  • Plutoform black CD
  • Pontamine fast black PG
  • Pontamine fast black PGR
  • Pyrazoline black
  • Sumilight black A
  • Suprazo black B
  • Tertrodirect black CA
  • Tetrazo black MS
  • Tricufix black RL
  • Visco black NF
  • Visco black NFA
  • Viscoform black G
  • Viscose black CA
  • Viscose black COT
  • Vondacel black A
  • Diphenyl black FG
  • Pyrazol black NF
  • Direct fast black B
  • Direct fast black B 160
  • Pyrazol black G
  • Direct fast black G
  • Benzo black A 250
  • Kayarus black B 160
  • Direct black CA
  • Direct black NBR
  • Dyrect black GR
  • Solar black 6NBI
  • Direct fast black GF
  • Everdirect black VSF
  • EMPA 132
  • Everdirect fast black VSF 600
  • Everlight fast black VSF 600
  • Fast black VSF 600
  • Direct black VSF 600
  • Direct black GF
  • Direct black S
  • Cibafix black E-R
  • Kayarus black B 300
  • Direct fast blue GF

Work with Direct black 22

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Direct black 196428-31-564 % similar C.I. Acid black 234157577-99-660 % similar Direct black 381937-37-759 % similar Diaminogene velour black B2429-73-458 % similar C.I. Direct black 172945-96-257 % similar Acid black NT99576-15-551 % similar Direct blue 714399-55-750 % similar Direct blue 62602-46-247 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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