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Home > Imidazoles > 1231956-11-8
1231956-11-8 | 1-[4-(methoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
CAS No: 1231956-11-8 Catalog No: AG019QRA MDL No:MFCD11099745
Product Description
Catalog Number:
AG019QRA
Chemical Name:
1-[4-(methoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
CAS Number:
1231956-11-8
Molecular Formula:
C12H18IN3O3
Molecular Weight:
379.1941
MDL Number:
MFCD11099745
IUPAC Name:
methyl 1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-4-carboxylate;iodide
InChI:
InChI=1S/C12H18N3O3.HI/c1-13-7-8-15(9-13)12(17)14-5-3-10(4-6-14)11(16)18-2;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
InChI Key:
COGVXIHTJORHSQ-UHFFFAOYSA-M
SMILES:
COC(=O)C1CCN(CC1)C(=O)n1cc[n+](c1)C.[I-]
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
379.039g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
379.198g/mol
Monoisotopic Mass:
379.039g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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