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124474-44-8 | Pyridinium, 2-[[[3-ethoxy-1-(ethoxycarbonyl)-3-oxopropyl]dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS No: 124474-44-8 Catalog No: AG000M20 MDL No:
Product Description
Catalog Number:
AG000M20
Chemical Name:
Pyridinium, 2-[[[3-ethoxy-1-(ethoxycarbonyl)-3-oxopropyl]dithio]methyl]-4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-, chloride (1:1)
CAS Number:
124474-44-8
Molecular Formula:
C24H27ClF3N3O5S2
Molecular Weight:
594.0665
IUPAC Name:
diethyl 2-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]butanedioate;chloride
InChI:
InChI=1S/C24H27F3N3O5S2.ClH/c1-5-34-21(31)12-20(22(32)35-6-2)37-36-13-18-14(3)19(33-4)9-10-30(18)23-28-16-8-7-15(24(25,26)27)11-17(16)29-23;/h7-11,20H,5-6,12-13H2,1-4H3,(H,28,29);1H/q+1;/p-1
InChI Key:
XOVXCCPPIISFAJ-UHFFFAOYSA-M
SMILES:
CCOC(=O)C(CC(=O)OCC)SSCc1c(C)c(OC)cc[n+]1c1nc2c([nH]1)cc(cc2)C(F)(F)F.[Cl-]
Properties
Complexity:
766
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
593.103g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
594.061g/mol
Monoisotopic Mass:
593.103g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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