chempirical

Rhodamine 123

C21H17ClN2O3CAS 62669-70-9380.83 g/mol

Open in Covalent MOL file
OONH2O+H2NCl−
EsterPrimary amine

Properties

Molecular formula
C21H17ClN2O3
Molar mass
380.83 g/mol
Exact mass
380.0928 Da
logP
1.49Crippen estimate
Polar surface area
89.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
62669-70-9
SMILES
COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12.[Cl-]
InChIKey
TUFFYSFVSYUHPA-UHFFFAOYSA-M
InChI
InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1

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Names and synonyms

7 names
  • Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride (1:1)
  • Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-, methyl ester, monohydrochloride
  • Xanthylium, 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]-, chloride
  • RH 123
  • R 302
  • R 22420
  • 3,6-Diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride

Work with Rhodamine 123

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 11013558-31-157 % similar Rhodamine 5903068-39-157 % similar Rhodamine 6G989-38-845 % similar Methyl 4-amino-2-methoxybenzoate27492-84-844 % similar Methyl 4-amino-2-hydroxybenzoate4136-97-444 % similar Methyl 5-amino-2-hydroxybenzoate42753-75-344 % similar Dimethyl phthalate131-11-342 % similar Methyl 4′-methylbiphenyl-2-carboxylate114772-34-842 % similar

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

Elsewhere

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