3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium

C12H20N4+2 — CID 122673038

IUPAC3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium
SMILESCCC(CC)(C[n+]1cc[nH]c1)[n+]1cc[nH]c1
InChIInChI=1S/C12H18N4/c1-3-12(4-2,16-8-6-14-11-16)9-15-7-5-13-10-15/h5-8,10-11H,3-4,9H2,1-2H3/p+2
InChIKeyPHKCRRKTBZOSQH-UHFFFAOYSA-P
MW220.32 g/mol
LogP1.13
Rot. Bonds5

About 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium

3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium (PubChem CID 122673038) has the molecular formula C12H20N4+2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium
PubChem CID122673038
Molecular FormulaC12H20N4+2
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium
SMILESCCC(CC)(C[n+]1cc[nH]c1)[n+]1cc[nH]c1
InChIInChI=1S/C12H18N4/c1-3-12(4-2,16-8-6-14-11-16)9-15-7-5-13-10-15/h5-8,10-11H,3-4,9H2,1-2H3/p+2
InChIKeyPHKCRRKTBZOSQH-UHFFFAOYSA-P
XLogP1.13
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium?
The IUPAC name of 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium (CID 122673038) is 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium is CCC(CC)(C[n+]1cc[nH]c1)[n+]1cc[nH]c1.
What is the InChIKey of 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium?
The InChIKey is PHKCRRKTBZOSQH-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H18N4/c1-3-12(4-2,16-8-6-14-11-16)9-15-7-5-13-10-15/h5-8,10-11H,3-4,9H2,1-2H3/p+2.
What are the key properties of 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium?
3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium has a molecular weight of 220.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-2-(1H-imidazol-3-ium-3-yl)butyl]-1H-imidazol-3-ium is sourced from PubChem (CID 122673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).