chempirical

6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

C34H34N2O3CAS 70516-41-5518.66 g/mol

Open in Covalent MOL file
NONHOO
EsterEtherLactoneSecondary amineTertiary amine

Properties

Molecular formula
C34H34N2O3
Molar mass
518.66 g/mol
Exact mass
518.2569 Da
Melting point
166–168 °C
logP
8.18Crippen estimate
Polar surface area
50.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
7

Identifiers

CAS number
70516-41-5
SMILES
CCN(CCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIKey
HUSIBQLZEMMTCQ-UHFFFAOYSA-N
InChI
InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3

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Names and synonyms

17 names · show all
  • Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-[ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)-
  • 3-(N-Ethyl-N-isoamylamino)-6-methyl-7-anilinofluoran
  • 6′-(N-Isoamyl-N-ethylamino)-3′-methyl-2′-phenylaminofluoran
  • 3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-(phenylamino)fluoran
  • 3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-anilinofluoran
  • S 205
  • S 205 (Dye)
  • 3-(N-Ethyl-N-isoamylamino)-6-methyl-7-phenylaminofluoran
  • 3-(N-Isoamyl-N-ethylamino)-6-methyl-7-anilinofluoran
  • 3-(N-Ethyl-N-isopentylamino)-6-methyl-7-anilinofluoran
  • 3-(N-Isopentyl-N-ethylamino)-6-methyl-7-anilinofluoran
  • 2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
  • S 205 Black
  • Yamada S 205
  • 6-(N-iso-Amyl-N-ethylamino)-3-methyl-2-anilinofluoran
  • Wincon 205
  • 2′-Anilino-6′-[ethyl(3-methylbutyl)amino]-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one

Work with 6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one

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

6′-(Diethylamino)-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one29512-49-084 % similar 6′-(Diethylamino)-2′-[(2,4-dimethylphenyl)amino]-3′-methylspiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one36431-22-869 % similar Solvent red 49509-34-261 % similar 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one630-88-642 % similar 7,7-Bis[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-B]pyridin-5(7H)-one132467-74-440 % similar Fluorescein2321-07-540 % similar 3′,6′-Diacetylfluorescein596-09-839 % similar Sodium fluorescein518-47-838 % similar

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

Elsewhere

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