chempirical

Rhodamine 590

C27H29ClN2O3CAS 3068-39-1464.99 g/mol

Open in Covalent MOL file
HNO+HNOOCl−
EsterSecondary amine

Properties

Molecular formula
C27H29ClN2O3
Molar mass
464.99 g/mol
Exact mass
464.1867 Da
logP
3.81Crippen estimate
Polar surface area
61.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6

Hazards

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

Identifiers

CAS number
3068-39-1
SMILES
CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c2cc1C.[Cl-]
InChIKey
WDTZNHRKHNKDOU-UHFFFAOYSA-M
InChI
InChI=1S/C27H29N2O3.ClH/c1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;/h8-15,28-29H,6-7H2,1-5H3;1H/q+1;/p-1

Weigh it out

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Names and synonyms

15 names · show all
  • Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride (1:1)
  • Benzoic acid, 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, monohydrochloride
  • Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, chloride
  • Benzoic acid, o-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]-, methyl ester, hydrochloride
  • Rhodamine 6GEx methyl ester
  • C.I. 45161
  • C.I. Basic red 1:1
  • Rhodamine F 4G
  • Rhodamine F 4GK
  • Rhodamine 5GLD
  • Basonyl red 485
  • Basic red 1:1
  • Basonyl red 481
  • Basonyl 485
  • Rhodamine 590 chloride

Work with Rhodamine 590

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

Rhodamine 6G989-38-881 % similar Rhodamine 12362669-70-957 % similar Methyl 2-methylbenzoate89-71-440 % similar Methyl 4′-methylbiphenyl-2-carboxylate114772-34-838 % similar Methyl 4'-(bromomethyl)biphenyl-2-carboxylate114772-38-236 % similar Dimethyl phthalate131-11-336 % similar Methyl N-methylanthranilate85-91-636 % similar 2-Carbomethoxy-6-methylaniline22223-49-035 % similar

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

Elsewhere

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