1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide

C13H20N4 — CID 139143182

IUPAC1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide
SMILESCCn1[c-][n+](CCC[n+]2[c-]n(CC)cc2)cc1
InChIInChI=1S/C13H20N4/c1-3-14-8-10-16(12-14)6-5-7-17-11-9-15(4-2)13-17/h8-11H,3-7H2,1-2H3
InChIKeyOQTDRGZKWIYAJI-UHFFFAOYSA-N
MW232.33 g/mol
LogP0.60
Rot. Bonds6

About 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide

1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide (PubChem CID 139143182) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide
PubChem CID139143182
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide
SMILESCCn1[c-][n+](CCC[n+]2[c-]n(CC)cc2)cc1
InChIInChI=1S/C13H20N4/c1-3-14-8-10-16(12-14)6-5-7-17-11-9-15(4-2)13-17/h8-11H,3-7H2,1-2H3
InChIKeyOQTDRGZKWIYAJI-UHFFFAOYSA-N
XLogP0.60
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide?
The IUPAC name of 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide (CID 139143182) is 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide.
What is the SMILES notation for 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide?
The canonical SMILES for 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide is CCn1[c-][n+](CCC[n+]2[c-]n(CC)cc2)cc1.
What is the InChIKey of 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide?
The InChIKey is OQTDRGZKWIYAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-3-14-8-10-16(12-14)6-5-7-17-11-9-15(4-2)13-17/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide?
1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide has a molecular weight of 232.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-ethyl-2H-imidazol-1-ium-2-id-1-yl)propyl]-2H-imidazol-3-ium-2-ide is sourced from PubChem (CID 139143182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).