1-methyl-3-propylimidazol-1-ium acetate

C9H16N2O2 — CID 89288526

IUPAC1-methyl-3-propylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCn1cc[n+](C)c1
InChIInChI=1S/C7H13N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeySFMWNORYEDOGFZ-UHFFFAOYSA-M
MW184.24 g/mol
LogP-0.52
Rot. Bonds2

About 1-methyl-3-propylimidazol-1-ium acetate

1-methyl-3-propylimidazol-1-ium acetate (PubChem CID 89288526) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-methyl-3-propylimidazol-1-ium acetate.

Molecular Properties

Compound Name1-methyl-3-propylimidazol-1-ium acetate
PubChem CID89288526
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-methyl-3-propylimidazol-1-ium acetate
SMILESCC(=O)[O-].CCCn1cc[n+](C)c1
InChIInChI=1S/C7H13N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeySFMWNORYEDOGFZ-UHFFFAOYSA-M
XLogP-0.52
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butylimidazole
CID 61347
1-Ethyl-3-methylimidazolium ethylsulfate
CID 12095229
Imidazole-1-acetic acid
CID 656129
3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Butyl-3-methylimidazolium chloride
CID 2734161
n-Propylimidazole
CID 118785
1-Butyl-2,3-dimethylimidazolium chloride
CID 2734167
1-Methyl-3-propylimidazolium Iodide
CID 12971008
1H-Imidazole-1-butanoic acid
CID 3055390
1-Ethyl-3-methylimidazolium acetate
CID 11658353
1H-Imidazole, 1-hexyl-
CID 3015660
1-Butyl-3-methylimidazolium
CID 2734162

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylimidazol-1-ium acetate?
The IUPAC name of 1-methyl-3-propylimidazol-1-ium acetate (CID 89288526) is 1-methyl-3-propylimidazol-1-ium acetate.
What is the SMILES notation for 1-methyl-3-propylimidazol-1-ium acetate?
The canonical SMILES for 1-methyl-3-propylimidazol-1-ium acetate is CC(=O)[O-].CCCn1cc[n+](C)c1.
What is the InChIKey of 1-methyl-3-propylimidazol-1-ium acetate?
The InChIKey is SFMWNORYEDOGFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.C2H4O2/c1-3-4-9-6-5-8(2)7-9;1-2(3)4/h5-7H,3-4H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-methyl-3-propylimidazol-1-ium acetate?
1-methyl-3-propylimidazol-1-ium acetate has a molecular weight of 184.24 g/mol, XLogP of -0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylimidazol-1-ium acetate is sourced from PubChem (CID 89288526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).