3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium

C5H12N2O+2 — CID 57144530

IUPAC3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium
SMILESC[N+]1(C)C=[N+](O)CC1
InChIInChI=1S/C5H12N2O/c1-7(2)4-3-6(8)5-7/h5,8H,3-4H2,1-2H3/q+2
InChIKeyPFXJGJZMNQXBSF-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.49
Rot. Bonds

About 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium

3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium (PubChem CID 57144530) has the molecular formula C5H12N2O+2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium.

Molecular Properties

Compound Name3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium
PubChem CID57144530
Molecular FormulaC5H12N2O+2
Molecular Weight116.16 g/mol
Exact Mass116.09
IUPAC Name3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium
SMILESC[N+]1(C)C=[N+](O)CC1
InChIInChI=1S/C5H12N2O/c1-7(2)4-3-6(8)5-7/h5,8H,3-4H2,1-2H3/q+2
InChIKeyPFXJGJZMNQXBSF-UHFFFAOYSA-N
XLogP-0.49
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium?
The IUPAC name of 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium (CID 57144530) is 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium.
What is the SMILES notation for 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium?
The canonical SMILES for 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium is C[N+]1(C)C=[N+](O)CC1.
What is the InChIKey of 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium?
The InChIKey is PFXJGJZMNQXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O/c1-7(2)4-3-6(8)5-7/h5,8H,3-4H2,1-2H3/q+2.
What are the key properties of 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium?
3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium has a molecular weight of 116.16 g/mol, XLogP of -0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1,1-dimethyl-4,5-dihydroimidazole-1,3-diium is sourced from PubChem (CID 57144530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).