Pigment violet 1

C28H35MoN2O13PSCAS 1326-03-0766.57 g/mol

Open in Covalent MOL file
NN+OOHOHOPOOHO−HOSOOHOOMoO
Carboxylic acidPhosphateTertiary amine

Properties

Molecular formula
C28H35MoN2O13PS
Molar mass
766.57 g/mol
Exact mass
768.0652 Da
logP
3.11Crippen estimate
Polar surface area
246.0 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
1326-03-0
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.OP(=O)(O)[O-].OS(=O)(=O)O.O=[Mo]=O
InChIKey
KUSIIMXPGJKPHK-UHFFFAOYSA-N
InChI
InChI=1S/C28H30N2O3.Mo.H3O4P.H2O4S.2O/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;2*1-5(2,3)4;;/h9-18H,5-8H2,1-4H3;;(H3,1,2,3,4);(H2,1,2,3,4);;

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Names and synonyms

42 names · show all
  • Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, molybdatetungstatephosphate
  • C.I. Pigment violet 1
  • Ethanaminium, N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethyl-, molybdatetungstatephosphate
  • Molybdatetungstatephosphate, N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium
  • Molybdatetungstatephosphate, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)xanthylium
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Work with Pigment violet 1

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

5-Carboxytetramethylrhodamine91809-66-441 % similar 7-Diethylaminocoumarin-3-carboxylic acid50995-74-934 % similar 2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid5809-23-433 % similar Rhodamine B81-88-932 % similar Ethyl red76058-33-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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