10049-96-4
5,6-DICHLORO-2-[3-[5,6-DICHLORO-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOL-2-YLIDENE]PROPENYL]-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOLIUM, INNER SALT
Name5,6-DICHLORO-2-[3-[5,6-DICHLORO-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOL-2-YLIDENE]PROPENYL]-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOLIUM, INNER SALT
FormulaC29 H34 Cl4 N4 O6 S2
1Identification
【Name】
5,6-DICHLORO-2-[3-[5,6-DICHLORO-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOL-2-YLIDENE]PROPENYL]-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOLIUM, INNER SALT
【CAS】
【MDL】
MFCD03093268
【English Synonyms】
【Formula】
C29 H34 Cl4 N4 O6 S2
【MolWeight】
740.554
【Inchi】
InChI=1S/C29H34Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43)
【InChIKey】
InChIKey=CXMTVYYZZGALHX-UHFFFAOYSA-N
【SMILES】
CCn1c2cc(c(cc2[n+](c1/C=C/C=C\3/N(c4cc(c(cc4N3CCCCS(=O)(=O)O)Cl)Cl)CC)CCCCS(=O)(=O)[O-])Cl)Cl
【MOL File】
5,6-DICHLORO-2-[3-[5….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:10
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5,6-DICHLORO-2-[3-[5,6-DICHLORO-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOL-2-YLIDENE]PROPENYL]-1-ETHYL-3-(4-SULFOBUTYL)BENZIMIDAZOLIUM, INNER SALT.cml