3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium, salt with 2,4,5,7-tetrabromo-3,6-dihydroxyspiro(isobenzofuran-1(3H),9-(9H)xanthen)-3-one (2:1) (62298-42-4)

The Azure B eosinate with the cas number 62298-42-4 is also called 3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium, salt with 2,4,5,7-tetrabromo-3,6-dihydroxyspiro(isobenzofuran-1(3H),9-(9H)xanthen)-3-one (2:1). The IUPAC name is dimethyl-[7-(methylamino)phenothiazin-3-ylidene]azanium; 2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate. Its EINECS registry number is 263-490-7. This chemical belongs to the following product categories: (1)A; (2)Stains and Dyes; (3)Stains&Dyes, A to.

The properties of the chemical are: (1)ACD/LogP: 7.02; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.08; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 14618.46; (6)ACD/BCF (pH 7.4): 16.67; (7)ACD/KOC (pH 5.5): 17983.94; (8)ACD/KOC (pH 7.4): 20.51; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.99Ų; (13)Enthalpy of Vaporization: 97.98 kJ/mol; (14)Vapour Pressure: 5.42×10^-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc5cc4c(Oc1c(cc(Br)c([O-])c1Br)C43OC(=O)c2ccccc23)c(Br)c5[O-].N=1c3c(SC=2C=1\C=C/C(=[N+](/C)C)/C=2)cc(cc3)NC.N=1c3ccc(NC)cc3S\C\2=C\C(=[N+](/C)C)\C=C/C=1/2
(2)InChI: InChI=1/C20H8Br4O5.2C15H15N3S/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20;2*1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h1-6,25-26H;2*4-9H,1-3H3
(3)InChIKey: NCBQBFXQRBYYGY-UHFFFAOYAO