chempirical

Malachite green oxalate

C27H28N2O8CAS 2437-29-8508.53 g/mol

Open in Covalent MOL file
NN+OHOOOHOO−OOH
AlkeneCarboxylic acidTertiary amine

Properties

Molecular formula
C27H28N2O8
Molar mass
508.53 g/mol
Exact mass
508.1846 Da
Melting point
137–139 °C
logP
1.37Crippen estimate
Polar surface area
158.3 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
3

Identifiers

CAS number
2437-29-8
SMILES
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O
InChIKey
ISCIXAIEDTZJCQ-UHFFFAOYSA-M
InChI
InChI=1S/C23H25N2.2C2H2O4/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;2*3-1(4)2(5)6/h5-17H,1-4H3;2*(H,3,4)(H,5,6)/q+1;;/p-1

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Names and synonyms

5 names
  • Methanaminium, N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, ethanedioate, ethanedioate (2:2:1)
  • Ammonium, [4-[p-(dimethylamino)-α-phenylbenzylidene]-2,5-cyclohexadien-1-ylidene]dimethyl-, oxalate (1:1), oxalate (1:1)
  • Ethanedioic acid, ion(1-), N-[4-[[4-(dimethylamino)phenyl]phenylmethylene]-2,5-cyclohexadien-1-ylidene]-N-methylmethanaminium, ethanedioate (2:1)
  • Malachite green oxalate salt
  • C. I. Basic green

Work with Malachite green oxalate

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

Malachite green569-64-266 % similar Crystal violet548-62-958 % similar Methyl green7114-03-643 % similar Acid violet 491694-09-339 % similar Brilliant green (dye)633-03-438 % similar N,N-Dimethyl-p-phenylenediamine oxalate24631-29-638 % similar N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1)62778-12-538 % similar Green S3087-16-936 % similar

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

Elsewhere

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