chempirical

Xylene cyanol

C25H27N2NaO6S2CAS 2650-17-1538.61 g/mol

Open in Covalent MOL file
NHNSO−OOSOOOHNa+
AlkeneImineSecondary amineSulfonic acid

Properties

Molecular formula
C25H27N2NaO6S2
Molar mass
538.61 g/mol
Exact mass
538.1208 Da
logP
4.32Crippen estimate
Polar surface area
133.1 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
7

Identifiers

CAS number
2650-17-1
SMILES
CCN=C1C=CC(=C(c2ccc(NCC)c(C)c2)c2ccc(S([O-])(=O)=O)cc2S(=O)(=O)O)C=C1C.[Na+]
InChIKey
JFQQXRTVXHQUCR-UHFFFAOYSA-N
InChI
InChI=1S/C25H28N2O6S2.Na/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33;/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33);

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Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all
  • 1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, sodium salt (1:1)
  • C.I. Acid Blue 147, monosodium salt
  • Xylene cyanole FF
  • 1,3-Benzenedisulfonic acid, 4-[[4-(ethylamino)-3-methylphenyl][4-(ethylimino)-3-methyl-2,5-cyclohexadien-1-ylidene]methyl]-, monosodium salt
  • C.I. Acid blue 147
  • C.I. 42135
  • Acidine pure blue C extra
  • Cyanol extra
  • Erio glaucine FFX
  • Kiton pure blue FF
  • Merantine blue FF
  • Disulphine blue FFN 200
  • Xylene cyanole
  • Acid blue 147
  • Xylene blue FF
  • Albion xylene cyanol
  • Xylene cyanol FF

Work with Xylene cyanol

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

C.I. Acid blue 1116-95-039 % similar Acid blue 1129-17-938 % similar Acid fuchsin3244-88-038 % similar Chrome azurol S1667-99-832 % similar 2-Aminobenzene-1,4-sulfonic acid monosodium salt24605-36-531 % similar C.I. Acid green 1612768-78-430 % similar Brilliant blue fcf3844-45-930 % similar Sodium xylenesulfonate1300-72-730 % similar

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

Elsewhere

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