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150999-33-0 | 1H-IMIDAZOLIUM, 3-ETHYL-1-METHYL-, BENZOATE (1:1)
CAS No: 150999-33-0 Catalog No: AG001MZJ MDL No:
Product Description
Catalog Number:
AG001MZJ
Chemical Name:
1H-IMIDAZOLIUM, 3-ETHYL-1-METHYL-, BENZOATE (1:1)
CAS Number:
150999-33-0
Molecular Formula:
C13H18N2O2
Molecular Weight:
234.2942
IUPAC Name:
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium;benzoate
InChI:
InChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3
InChI Key:
ADSJGMIRAPETOP-UHFFFAOYSA-N
SMILES:
[O-]C(=O)c1ccccc1.CCN1C=C[NH+](C1)C
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
234.137g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.299g/mol
Monoisotopic Mass:
234.137g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
47.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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