1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium

C12H23N2O+ — CID 121299473

IUPAC1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium
SMILESCOCCCCn1c(C)c(C)[n+](C)c1C
InChIInChI=1S/C12H23N2O/c1-10-11(2)14(12(3)13(10)4)8-6-7-9-15-5/h6-9H2,1-5H3/q+1
InChIKeyAASSPGNTAVSRQJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.66
Rot. Bonds5

About 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium

1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium (PubChem CID 121299473) has the molecular formula C12H23N2O+ and a molecular weight of 211.33 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium.

Molecular Properties

Compound Name1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium
PubChem CID121299473
Molecular FormulaC12H23N2O+
Molecular Weight211.33 g/mol
Exact Mass211.18
IUPAC Name1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium
SMILESCOCCCCn1c(C)c(C)[n+](C)c1C
InChIInChI=1S/C12H23N2O/c1-10-11(2)14(12(3)13(10)4)8-6-7-9-15-5/h6-9H2,1-5H3/q+1
InChIKeyAASSPGNTAVSRQJ-UHFFFAOYSA-N
XLogP1.66
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium?
The IUPAC name of 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium (CID 121299473) is 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium.
What is the SMILES notation for 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium?
The canonical SMILES for 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium is COCCCCn1c(C)c(C)[n+](C)c1C.
What is the InChIKey of 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium?
The InChIKey is AASSPGNTAVSRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N2O/c1-10-11(2)14(12(3)13(10)4)8-6-7-9-15-5/h6-9H2,1-5H3/q+1.
What are the key properties of 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium?
1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium has a molecular weight of 211.33 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-2,3,4,5-tetramethylimidazol-3-ium is sourced from PubChem (CID 121299473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).