1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate

C11H18N2O6 — CID 175511800

IUPAC1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
SMILESCC(=O)[O-].CCCn1cc[n+](C)c1.O=C(O)C(=O)O
InChIInChI=1S/C7H13N2.C2H2O4.C2H4O2/c1-3-4-9-6-5-8(2)7-9;3-1(4)2(5)6;1-2(3)4/h5-7H,3-4H2,1-2H3;(H,3,4)(H,5,6);1H3,(H,3,4)/q+1;;/p-1
InChIKeyPOUKMYAQQXMDTA-UHFFFAOYSA-M
MW274.27 g/mol
LogP-1.37
Rot. Bonds2

About 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate

1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate (PubChem CID 175511800) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate.

Molecular Properties

Compound Name1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
PubChem CID175511800
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
SMILESCC(=O)[O-].CCCn1cc[n+](C)c1.O=C(O)C(=O)O
InChIInChI=1S/C7H13N2.C2H2O4.C2H4O2/c1-3-4-9-6-5-8(2)7-9;3-1(4)2(5)6;1-2(3)4/h5-7H,3-4H2,1-2H3;(H,3,4)(H,5,6);1H3,(H,3,4)/q+1;;/p-1
InChIKeyPOUKMYAQQXMDTA-UHFFFAOYSA-M
XLogP-1.37
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1,3-dipropylimidazol-1-ium;2-hydroxy-2-oxoacetate
CID 162308284
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549
1-ethyl-3-methylimidazol-3-ium;(Z)-2-methylbut-2-enedioic acid;acetate
CID 175511784
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate?
The IUPAC name of 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate (CID 175511800) is 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate.
What is the SMILES notation for 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate?
The canonical SMILES for 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate is CC(=O)[O-].CCCn1cc[n+](C)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate?
The InChIKey is POUKMYAQQXMDTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2H2O4.C2H4O2/c1-3-4-9-6-5-8(2)7-9;3-1(4)2(5)6;1-2(3)4/h5-7H,3-4H2,1-2H3;(H,3,4)(H,5,6);1H3,(H,3,4)/q+1;;/p-1.
What are the key properties of 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate?
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate has a molecular weight of 274.27 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate is sourced from PubChem (CID 175511800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).