3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium

C5H11N2O+ — CID 56991389

IUPAC3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC1NC=[N+](O)C1C
InChIInChI=1S/C5H10N2O/c1-4-5(2)7(8)3-6-4/h3-5,8H,1-2H3/p+1
InChIKeyNAYSANBJPQPKKZ-UHFFFAOYSA-O
MW115.16 g/mol
LogP-0.20
Rot. Bonds

About 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium

3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 56991389) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID56991389
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Name3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC1NC=[N+](O)C1C
InChIInChI=1S/C5H10N2O/c1-4-5(2)7(8)3-6-4/h3-5,8H,1-2H3/p+1
InChIKeyNAYSANBJPQPKKZ-UHFFFAOYSA-O
XLogP-0.20
TPSA35.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium (CID 56991389) is 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium is CC1NC=[N+](O)C1C.
What is the InChIKey of 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is NAYSANBJPQPKKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O/c1-4-5(2)7(8)3-6-4/h3-5,8H,1-2H3/p+1.
What are the key properties of 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium?
3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 115.16 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-dimethyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 56991389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).