4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate

C9H20N3O3+ — CID 19022489

IUPAC4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].OC[NH+]1C=NCC1
InChIInChI=1S/C5H11NO2.C4H8N2O/c1-6(2,3)4-5(7)8;7-4-6-2-1-5-3-6/h4H2,1-3H3;3,7H,1-2,4H2/p+1
InChIKeyGARSVRXAFCAUJL-UHFFFAOYSA-O
MW218.28 g/mol
LogP-3.69
Rot. Bonds3

About 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate

4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate (PubChem CID 19022489) has the molecular formula C9H20N3O3+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate
PubChem CID19022489
Molecular FormulaC9H20N3O3+
Molecular Weight218.28 g/mol
Exact Mass218.15
IUPAC Name4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate
SMILESC[N+](C)(C)CC(=O)[O-].OC[NH+]1C=NCC1
InChIInChI=1S/C5H11NO2.C4H8N2O/c1-6(2,3)4-5(7)8;7-4-6-2-1-5-3-6/h4H2,1-3H3;3,7H,1-2,4H2/p+1
InChIKeyGARSVRXAFCAUJL-UHFFFAOYSA-O
XLogP-3.69
TPSA77.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-3.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate (CID 19022489) is 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate is C[N+](C)(C)CC(=O)[O-].OC[NH+]1C=NCC1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate?
The InChIKey is GARSVRXAFCAUJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NO2.C4H8N2O/c1-6(2,3)4-5(7)8;7-4-6-2-1-5-3-6/h4H2,1-3H3;3,7H,1-2,4H2/p+1.
What are the key properties of 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate?
4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate has a molecular weight of 218.28 g/mol, XLogP of -3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium-1-ylmethanol;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 19022489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).