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Home> Encyclopedia > Hot Product Listed X   > Xanthylium, 9-[4(or5)-amino-2-carboxyphenyl]-3,6-bis(diethylamino)-, inner salt
100992-88-9 structure

Xanthylium, 9-[4(or5)-amino-2-carboxyphenyl]-3,6-bis(diethylamino)-, inner salt

Iupac Name:[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
CAS No.:100992-88-9
Molecular Weight:494.032
Molecular Formula:C28H32ClN3O3 (isomer)
Names and Identifiers
Synonyms

9-(4-amino-2-carboxyphenyl)-6-(diethylamino)-n,n-diethyl-3h-xanthen-3-iminium chloride DTXSID10657569 PL009836 rhodamine b amine

Inchi
InChI=1S/C28H31N3O3.ClH/c1-5-30(6-2)19-10-13-22-25(16-19)34-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(29)15-24(21)28(32)33;/h9-17,29H,5-8H2,1-4H3,(H,32,33);1H
InChkey
KHPKXARDVYLOSQ-UHFFFAOYSA-N
Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)N)C(=O)O.[Cl-]
Computational chemical data
  • Molecular Weight:494.032g/mol
  • Molecular Formula:C28H32ClN3O3
  • Compound Is Canonicalized:True
  • Exact Mass:493.213
  • Monoisotopic Mass:493.213
  • Complexity:845
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:78.8A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQCAAADAzBmAQyzoNABgCo AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjm0BnI+Ye82POOiAAAQgAYAAAQAACEADAAAAAAAAAA AA==
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