(E)-[9-(2-{[(2-Aminoethyl)ammonio]carbonyl}phenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene](ethyl)ammonium 4-methylbenzenesulfonate hydrate (1:2:1)

More details:

• Systematic name

  (E)-[9-(2-{[(2-Aminoethyl)ammonio]carbonyl}phenyl)-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-ylidene](ethyl)ammonium 4-methylbenzenesulfonate hydrate (1:2:1)

• SMILES

  CCNc1cc2c(cc1C)c(c-3cc(/c(=[NH+]/CC)/cc3o2)C)c4ccccc4C(=O)[NH2+]CCN.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-].O

• Std. InChi

  InChI=1S/C28H32N4O2.2C7H8O3S.H2O/c1-5-30-23-15-25-21(13-17(23)3)27(19-9-7-8-10-20(19)28(33)32-12-11-29)22-14-18(4)24(31-6-2)16-26(22)34-25;2*1-6-2-4-7(5-3-6)11(8,9)10;/h7-10,13-16,30H,5-6,11-12,29H2,1-4H3,(H,32,33);2*2-5H,1H3,(H,8,9,10);1H2/b31-24+;;;

• Std. InChIKey

  WFBSUZJBEZXWDP-WDYDTJNOSA-N

• Cite this record

  CSID:30653185, http://www.chemspider.com/Chemical-Structure.30653185.html (accessed 17:02, Jul 1, 2024)