1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium

C12H23N2O+ — CID 121299467

IUPAC1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium
SMILESCCCOCCn1c[n+](C)cc1C(C)C
InChIInChI=1S/C12H23N2O/c1-5-7-15-8-6-14-10-13(4)9-12(14)11(2)3/h9-11H,5-8H2,1-4H3/q+1
InChIKeyMDMCZLBUBIAUHF-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.86
Rot. Bonds6

About 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium

1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium (PubChem CID 121299467) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium
PubChem CID121299467
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC Name1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium
SMILESCCCOCCn1c[n+](C)cc1C(C)C
InChIInChI=1S/C12H23N2O/c1-5-7-15-8-6-14-10-13(4)9-12(14)11(2)3/h9-11H,5-8H2,1-4H3/q+1
InChIKeyMDMCZLBUBIAUHF-UHFFFAOYSA-N
XLogP1.86
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Imidazole-1-ethanol, 5-isopropyl-2-nitro-
CID 211782
1-(2-Methoxyethyl)-5-methyl-2-(pyrrolidin-3-YL)-1H-imidazole
CID 86820584
2-[1-(2-Methoxyethyl)-5-methyl-1H-imidazol-2-YL]ethan-1-amine
CID 86820595
1,4-Di(propan-2-yl)imidazole
CID 10012104
1-Ethyl-4-isopropyl-1H-imidazole
CID 10057571
4-Tert-butyl-1-propan-2-ylimidazole
CID 10080747
1,4-Ditert-butylimidazole
CID 10261718
1-Tert-butyl-4-propan-2-ylimidazole
CID 10329677
1,5-Di(propan-2-yl)-1H-imidazole
CID 12361267
1-Butyl-4-ethylimidazole
CID 15643148
5-Isopropyl-1-methyl-1H-imidazole
CID 22949817
4-Ethyl-1-isopropyl-1H-imidazole
CID 45087745

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium?
The IUPAC name of 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium (CID 121299467) is 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium.
What is the SMILES notation for 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium?
The canonical SMILES for 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium is CCCOCCn1c[n+](C)cc1C(C)C.
What is the InChIKey of 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium?
The InChIKey is MDMCZLBUBIAUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O/c1-5-7-15-8-6-14-10-13(4)9-12(14)11(2)3/h9-11H,5-8H2,1-4H3/q+1.
What are the key properties of 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium?
1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium has a molecular weight of 211.33 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-yl-3-(2-propoxyethyl)imidazol-1-ium is sourced from PubChem (CID 121299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).