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Home> Hot Product Listed 2   > 2-({2-[diethyl(methyl)ammonio]ethoxy}carbonyl)-1-methyl-5-oxo-1-azoniabicyclo[2.2.2]octane diiodide
89499-17-2 structure

2-({2-[diethyl(methyl)ammonio]ethoxy}carbonyl)-1-methyl-5-oxo-1-azoniabicyclo[2.2.2]octane diiodide

CAS No.:89499-17-2
Molecular Weight:865.01996
Molecular Formula:C18H25BRCLN3O (isomer)
Names and Identifiers
Synonyms

AC1L3DZ7 AC1Q1TAR AR-1C5890 diethyl-methyl-[2-(1-methyl-5-oxo-1-azoniabicyclo[2.2.2]octane-2-carbonyl)oxyethyl]azanium diiodide LS-143160 of-1715 quinuclidinium, 2-carboxy-1-methyl-5-oxo-, iodide, ester with diethyl(2-hydroxyethyl)methylammonium iodide

Inchi
InChI=1/C46H64N4O12/c1-23(2)22-49-16-18-50(19-17-49)47-21-31-36-41(56)34-33(40(31)55)35-43(29(8)39(34)54)62-46(10,44(35)57)60-20-15-32(59-11)26(5)42(61-30(9)51)28(7)38(53)27(6)37(52)24(3)13-12-14-25(4)45(58)48-36/h12-15,20-21,23-24,26-28,32,37-38,42,47,52-54,56H,16-19,22H2,1-11H3,(H,48,58)/b13-12+,20-15+,25-14+,31-21+
Canonical Smiles
CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)CC(C)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C
Isomers Smiles
CC1/C=C/C=C(/C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)CC(C)C)C(=
O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)\C
Properties
Boiling Point
°Cat760mmHg
Refractive Index
1.618
Flash Point
300°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:865.01996g/mol
  • Molecular Formula:C18H25BRCLN3O
  • Exact Mass:864.452074
  • Monoisotopic Mass:864.452074
  • Complexity:1820
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:217
  • Heavy Atom Count:62
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:9
  • Defined Bond Stereocenter Count:4
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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