2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide

C10H15N4O2+ — CID 139130858

IUPAC2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
SMILESCC1(C)[N+](=O)C(c2cnc[nH]2)=[N+]([O-])C1(C)C
InChIInChI=1S/C10H15N4O2/c1-9(2)10(3,4)14(16)8(13(9)15)7-5-11-6-12-7/h5-6H,1-4H3,(H,11,12)/q+1
InChIKeyJBYLCJJYBQKTRZ-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.02
Rot. Bonds1

About 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide

2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide (PubChem CID 139130858) has the molecular formula C10H15N4O2+ and a molecular weight of 223.26 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
PubChem CID139130858
Molecular FormulaC10H15N4O2+
Molecular Weight223.26 g/mol
Exact Mass223.12
IUPAC Name2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
SMILESCC1(C)[N+](=O)C(c2cnc[nH]2)=[N+]([O-])C1(C)C
InChIInChI=1S/C10H15N4O2/c1-9(2)10(3,4)14(16)8(13(9)15)7-5-11-6-12-7/h5-6H,1-4H3,(H,11,12)/q+1
InChIKeyJBYLCJJYBQKTRZ-UHFFFAOYSA-N
XLogP1.02
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

copper;bis(1,3-dihydroxy-2-(1H-imidazol-5-yl)-4,4,5,5-tetramethylimidazol-1-ium);bis(nitric acid)
CID 11980358
copper;bis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-2-(3-methylimidazol-4-yl)-3-oxidoimidazole-1,3-diium 1-oxide)
CID 139135673
5-(1H-imidazol-5-yl)-2-methylpyridine
CID 11586339
5-(1H-imidazol-5-yl)-2-methylpyrimidine
CID 89187650
4-(1H-imidazol-5-yl)-2,2-dimethyl-1,3-dihydroimidazole;dihydrate
CID 45120951
3-(1H-imidazol-5-yl)-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 167935598
3-(1H-imidazol-5-yl)-4,5-dimethylpyridine
CID 20580692
3-(1H-imidazol-5-yl)-1,2,4,5-tetrazine
CID 45120622
5-[(E)-but-2-en-2-yl]-1H-imidazole
CID 15643146
4-ethyl-6-[4-(1H-imidazol-5-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
CID 656975
1-bromopropan-2-one;5-methyl-1H-imidazole
CID 157112704
6-(1H-imidazol-5-yl)-3,3-dimethylindole
CID 174955710

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The IUPAC name of 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide (CID 139130858) is 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The canonical SMILES for 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide is CC1(C)[N+](=O)C(c2cnc[nH]2)=[N+]([O-])C1(C)C.
What is the InChIKey of 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
The InChIKey is JBYLCJJYBQKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N4O2/c1-9(2)10(3,4)14(16)8(13(9)15)7-5-11-6-12-7/h5-6H,1-4H3,(H,11,12)/q+1.
What are the key properties of 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide?
2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide has a molecular weight of 223.26 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-4,4,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide is sourced from PubChem (CID 139130858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).