2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine

C13H26N3+ — CID 132565110

IUPAC2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
SMILESCCCC[n+]1ccn(CCN(CC)CC)c1
InChIInChI=1S/C13H26N3/c1-4-7-8-15-11-12-16(13-15)10-9-14(5-2)6-3/h11-13H,4-10H2,1-3H3/q+1
InChIKeyJADAEPPLYNYXNX-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.92
Rot. Bonds8

About 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine

2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine (PubChem CID 132565110) has the molecular formula C13H26N3+ and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
PubChem CID132565110
Molecular FormulaC13H26N3+
Molecular Weight224.37 g/mol
Exact Mass224.21
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
SMILESCCCC[n+]1ccn(CCN(CC)CC)c1
InChIInChI=1S/C13H26N3/c1-4-7-8-15-11-12-16(13-15)10-9-14(5-2)6-3/h11-13H,4-10H2,1-3H3/q+1
InChIKeyJADAEPPLYNYXNX-UHFFFAOYSA-N
XLogP1.92
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine (CID 132565110) is 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine is CCCC[n+]1ccn(CCN(CC)CC)c1.
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The InChIKey is JADAEPPLYNYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N3/c1-4-7-8-15-11-12-16(13-15)10-9-14(5-2)6-3/h11-13H,4-10H2,1-3H3/q+1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine has a molecular weight of 224.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine is sourced from PubChem (CID 132565110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).