chempirical

Pigment blue 61

C37H31N3O4SCAS 1324-76-1613.73 g/mol

Open in Covalent MOL file
NHNNHOHSOOOH
AlkeneImineSecondary amine

Properties

Molecular formula
C37H31N3O4S
Molar mass
613.73 g/mol
Exact mass
613.2035 Da
logP
9.22Crippen estimate
Polar surface area
111.0 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
7

Identifiers

CAS number
1324-76-1
SMILES
C1=CC=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC=CC=C4)C=C3)C5=CC=C(C=C5)NC6=CC=CC=C6.OS(=O)(=O)O
InChIKey
HSNDLXNGWWYKRS-UHFFFAOYSA-N
InChI
InChI=1S/C37H29N3.H2O4S/c1-4-10-31(11-5-1)38-34-22-16-28(17-23-34)37(29-18-24-35(25-19-29)39-32-12-6-2-7-13-32)30-20-26-36(27-21-30)40-33-14-8-3-9-15-33;1-5(2,3)4/h1-27,38-39H;(H2,1,2,3,4)

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Names and synonyms

13 names · show all
  • Benzenesulfonic acid, [[4-[[4-(phenylamino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]-
  • C.I. Pigment blue 61
  • [[4-[[4-(Phenylamino)phenyl][4-(phenylimino)-2,5-cyclohexadien-1-ylidene]methyl]phenyl]amino]benzenesulfonic acid
  • C.I. 42765:1
  • Reflex blue AGL
  • Reflex blue AGM
  • Reflex blue R
  • Triphenylpararosanilinemonosulfonic acid
  • Reflex blue R 50
  • Reflex blue R 54
  • Alkali blue NB-D 6156D-LD
  • Alkali blue D 6101
  • Alkali blue D 6200

Work with Pigment blue 61

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

1,4-Benzenediamine, N1-phenyl-, sulfate (2:1)4698-29-746 % similar Phenylhydrazine sulfate52033-74-638 % similar 4,4′-Diaminodiphenylamine sulfate53760-27-338 % similar Acid orange 5554-73-434 % similar Metanil yellow587-98-434 % similar 4-Nitrosodiphenylamine156-10-533 % similar Brilliant green (dye)633-03-433 % similar Sodium diphenylamine-4-sulfonate6152-67-633 % similar

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

Elsewhere

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