1-ethyl-3,4,5-trimethylimidazol-3-ium chloride

C8H15ClN2 — CID 139176859

IUPAC1-ethyl-3,4,5-trimethylimidazol-3-ium chloride
SMILESCCn1c[n+](C)c(C)c1C.[Cl-]
InChIInChI=1S/C8H15N2.ClH/c1-5-10-6-9(4)7(2)8(10)3;/h6H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyJZVXSMRPYFAEPZ-UHFFFAOYSA-M
MW174.67 g/mol
LogP-2.05
Rot. Bonds1

About 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride

1-ethyl-3,4,5-trimethylimidazol-3-ium chloride (PubChem CID 139176859) has the molecular formula C8H15ClN2 and a molecular weight of 174.67 g/mol. Its IUPAC name is 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-3,4,5-trimethylimidazol-3-ium chloride
PubChem CID139176859
Molecular FormulaC8H15ClN2
Molecular Weight174.67 g/mol
Exact Mass174.09
IUPAC Name1-ethyl-3,4,5-trimethylimidazol-3-ium chloride
SMILESCCn1c[n+](C)c(C)c1C.[Cl-]
InChIInChI=1S/C8H15N2.ClH/c1-5-10-6-9(4)7(2)8(10)3;/h6H,5H2,1-4H3;1H/q+1;/p-1
InChIKeyJZVXSMRPYFAEPZ-UHFFFAOYSA-M
XLogP-2.05
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.67
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride?
The IUPAC name of 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride (CID 139176859) is 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride.
What is the SMILES notation for 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride?
The canonical SMILES for 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride is CCn1c[n+](C)c(C)c1C.[Cl-].
What is the InChIKey of 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride?
The InChIKey is JZVXSMRPYFAEPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.ClH/c1-5-10-6-9(4)7(2)8(10)3;/h6H,5H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride?
1-ethyl-3,4,5-trimethylimidazol-3-ium chloride has a molecular weight of 174.67 g/mol, XLogP of -2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4,5-trimethylimidazol-3-ium chloride is sourced from PubChem (CID 139176859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).