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Home > Imidazoles > 1231953-89-1
1231953-89-1 | 3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide
CAS No: 1231953-89-1 Catalog No: AG019QR7 MDL No:MFCD11099742
Product Description
Catalog Number:
AG019QR7
Chemical Name:
3-methyl-1-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-imidazol-3-ium iodide
CAS Number:
1231953-89-1
Molecular Formula:
C13H17IN6O
Molecular Weight:
400.2182
MDL Number:
MFCD11099742
IUPAC Name:
(3-methylimidazol-3-ium-1-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;iodide
InChI:
InChI=1S/C13H17N6O.HI/c1-16-5-6-19(11-16)13(20)18-9-7-17(8-10-18)12-14-3-2-4-15-12;/h2-6,11H,7-10H2,1H3;1H/q+1;/p-1
InChI Key:
QUSHNNSKYPSRQU-UHFFFAOYSA-M
SMILES:
C[n+]1ccn(c1)C(=O)N1CCN(CC1)c1ncccn1.[I-]
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.051g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.224g/mol
Monoisotopic Mass:
400.051g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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