3-methyl-1-propyl-1H-imidazole-1,3-diium

C7H14N2+2 — CID 22088709

IUPAC3-methyl-1-propyl-1H-imidazole-1,3-diium
SMILESCCC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C7H13N2/c1-3-4-9-6-5-8(2)7-9/h5-7H,3-4H2,1-2H3/q+1/p+1
InChIKeyWVDDUSFOSWWJJH-UHFFFAOYSA-O
MW126.20 g/mol
LogP-0.56
Rot. Bonds2

About 3-methyl-1-propyl-1H-imidazole-1,3-diium

3-methyl-1-propyl-1H-imidazole-1,3-diium (PubChem CID 22088709) has the molecular formula C7H14N2+2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-methyl-1-propyl-1H-imidazole-1,3-diium.

Molecular Properties

Compound Name3-methyl-1-propyl-1H-imidazole-1,3-diium
PubChem CID22088709
Molecular FormulaC7H14N2+2
Molecular Weight126.20 g/mol
Exact Mass126.11
IUPAC Name3-methyl-1-propyl-1H-imidazole-1,3-diium
SMILESCCC[NH+]1C=C[N+](C)=C1
InChIInChI=1S/C7H13N2/c1-3-4-9-6-5-8(2)7-9/h5-7H,3-4H2,1-2H3/q+1/p+1
InChIKeyWVDDUSFOSWWJJH-UHFFFAOYSA-O
XLogP-0.56
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylimidazolium bromide
CID 66724526
1-Ethylimidazolium chloride
CID 19979778
1-Butyl-1H-imidazol-1-ium tetrafluoridoborate(1-)
CID 57350046
1-methyl-1H-imidazol-1-ium
CID 59438645
Methyl 1h imidazolium fluoride
CID 69338659
1-butyl-1H-imidazol-1-ium chloride
CID 66672281
1-butyl-1H-imidazol-1-ium bromide
CID 66978243
1-tert-butyl-1H-imidazol-1-ium
CID 17835947
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium
CID 18541991
1-methyl-1H-imidazol-1-ium iodide
CID 18699301
1-ethyl-1H-imidazol-1-ium;chloride;hydrochloride
CID 18945014
1-propyl-1H-imidazol-1-ium chloride
CID 19765953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propyl-1H-imidazole-1,3-diium?
The IUPAC name of 3-methyl-1-propyl-1H-imidazole-1,3-diium (CID 22088709) is 3-methyl-1-propyl-1H-imidazole-1,3-diium.
What is the SMILES notation for 3-methyl-1-propyl-1H-imidazole-1,3-diium?
The canonical SMILES for 3-methyl-1-propyl-1H-imidazole-1,3-diium is CCC[NH+]1C=C[N+](C)=C1.
What is the InChIKey of 3-methyl-1-propyl-1H-imidazole-1,3-diium?
The InChIKey is WVDDUSFOSWWJJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N2/c1-3-4-9-6-5-8(2)7-9/h5-7H,3-4H2,1-2H3/q+1/p+1.
What are the key properties of 3-methyl-1-propyl-1H-imidazole-1,3-diium?
3-methyl-1-propyl-1H-imidazole-1,3-diium has a molecular weight of 126.20 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propyl-1H-imidazole-1,3-diium is sourced from PubChem (CID 22088709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).