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1231952-31-0 | 1-[4-(ethoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
CAS No: 1231952-31-0 Catalog No: AG019QR6 MDL No:MFCD11099741
Product Description
Catalog Number:
AG019QR6
Chemical Name:
1-[4-(ethoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
CAS Number:
1231952-31-0
Molecular Formula:
C13H20IN3O3
Molecular Weight:
393.2207
MDL Number:
MFCD11099741
IUPAC Name:
ethyl 1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-4-carboxylate;iodide
InChI:
InChI=1S/C13H20N3O3.HI/c1-3-19-12(17)11-4-6-15(7-5-11)13(18)16-9-8-14(2)10-16;/h8-11H,3-7H2,1-2H3;1H/q+1;/p-1
InChI Key:
GLSSRCHHIYKHNP-UHFFFAOYSA-M
SMILES:
CCOC(=O)C1CCN(CC1)C(=O)n1cc[n+](c1)C.[I-]
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.055g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
393.225g/mol
Monoisotopic Mass:
393.055g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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