871126-41-9
1-METHOXY-4-(O-DISPERSE RED 1)-(2,5-PHENYLENEMETHYLENEBISTETRAHYDROTHIOPHENIUM DIBROMIDE)
Name1-METHOXY-4-(O-DISPERSE RED 1)-(2,5-PHENYLENEMETHYLENEBISTETRAHYDROTHIOPHENIUM DIBROMIDE)
FormulaC33 H42 N4 O4 S2 . 2 Br
1Identification
【Name】
1-METHOXY-4-(O-DISPERSE RED 1)-(2,5-PHENYLENEMETHYLENEBISTETRAHYDROTHIOPHENIUM DIBROMIDE)
【CAS】
【MDL】
MFCD05664371
【English Synonyms】
【Formula】
C33 H42 N4 O4 S2 . 2 Br
【MolWeight】
782.659
【Inchi】
InChI=1S/C33H42N4O4S2.2BrH/c1-3-36(30-12-8-28(9-13-30)34-35-29-10-14-31(15-11-29)37(38)39)16-17-41-33-23-26(24-42-18-4-5-19-42)32(40-2)22-27(33)25-43-20-6-7-21-43;;/h8-15,22-23H,3-7,16-21,24-25H2,1-2H3;2*1H/q+2;;/p-2/b35-34+;;
【InChIKey】
InChIKey=FHMLMILIQURXIM-KGNAMTJXSA-L
【SMILES】
CCN(CCOc1cc(c(cc1C[S+]2CCCC2)OC)C[S+]3CCCC3)c4ccc(cc4)/N=N/c5ccc(cc5)[N+](=O)[O-].[Br-].[Br-]
【MOL File】
1-METHOXY-4-(O-DISPE….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:8
XLogP3:11.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-METHOXY-4-(O-DISPERSE RED 1)-(2,5-PHENYLENEMETHYLENEBISTETRAHYDROTHIOPHENIUM DIBROMIDE).cml