2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate

C7H11N3O2 — CID 10080783

IUPAC2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate
SMILESCn1c(CC(=O)[O-])c[n+](C)c1N
InChIInChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyUZHLDXPPXNMSFH-UHFFFAOYSA-N
MW169.18 g/mol
LogP-2.28
Rot. Bonds2

About 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate

2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate (PubChem CID 10080783) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate
PubChem CID10080783
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate
SMILESCn1c(CC(=O)[O-])c[n+](C)c1N
InChIInChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyUZHLDXPPXNMSFH-UHFFFAOYSA-N
XLogP-2.28
TPSA74.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate?
The IUPAC name of 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate (CID 10080783) is 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate.
What is the SMILES notation for 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate?
The canonical SMILES for 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate is Cn1c(CC(=O)[O-])c[n+](C)c1N.
What is the InChIKey of 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate?
The InChIKey is UZHLDXPPXNMSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-9-4-5(3-6(11)12)10(2)7(9)8/h4,8H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate?
2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate has a molecular weight of 169.18 g/mol, XLogP of -2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-dimethylimidazol-1-ium-4-yl)acetate is sourced from PubChem (CID 10080783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).