1-ethyl-1-propylimidazol-1-ium

C8H15N2+ — CID 18377226

IUPAC1-ethyl-1-propylimidazol-1-ium
SMILESCCC[N+]1(CC)C=CN=C1
InChIInChI=1S/C8H15N2/c1-3-6-10(4-2)7-5-9-8-10/h5,7-8H,3-4,6H2,1-2H3/q+1
InChIKeyJAGJHDLGEVNTFA-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.75
Rot. Bonds3

About 1-ethyl-1-propylimidazol-1-ium

1-ethyl-1-propylimidazol-1-ium (PubChem CID 18377226) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1-ethyl-1-propylimidazol-1-ium.

Molecular Properties

Compound Name1-ethyl-1-propylimidazol-1-ium
PubChem CID18377226
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1-ethyl-1-propylimidazol-1-ium
SMILESCCC[N+]1(CC)C=CN=C1
InChIInChI=1S/C8H15N2/c1-3-6-10(4-2)7-5-9-8-10/h5,7-8H,3-4,6H2,1-2H3/q+1
InChIKeyJAGJHDLGEVNTFA-UHFFFAOYSA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-propylimidazol-1-ium?
The IUPAC name of 1-ethyl-1-propylimidazol-1-ium (CID 18377226) is 1-ethyl-1-propylimidazol-1-ium.
What is the SMILES notation for 1-ethyl-1-propylimidazol-1-ium?
The canonical SMILES for 1-ethyl-1-propylimidazol-1-ium is CCC[N+]1(CC)C=CN=C1.
What is the InChIKey of 1-ethyl-1-propylimidazol-1-ium?
The InChIKey is JAGJHDLGEVNTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-3-6-10(4-2)7-5-9-8-10/h5,7-8H,3-4,6H2,1-2H3/q+1.
What are the key properties of 1-ethyl-1-propylimidazol-1-ium?
1-ethyl-1-propylimidazol-1-ium has a molecular weight of 139.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-propylimidazol-1-ium is sourced from PubChem (CID 18377226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).