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

C11H22N3+ — CID 88593844

IUPAC2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1cc[n+](C)c1C
InChIInChI=1S/C11H22N3/c1-5-13(6-2)8-10-14-9-7-12(4)11(14)3/h7,9H,5-6,8,10H2,1-4H3/q+1
InChIKeyVFIYCXHWXZXPMA-UHFFFAOYSA-N
MW196.32 g/mol
LogP0.96
Rot. Bonds5

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

2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine (PubChem CID 88593844) has the molecular formula C11H22N3+ and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine
PubChem CID88593844
Molecular FormulaC11H22N3+
Molecular Weight196.32 g/mol
Exact Mass196.18
IUPAC Name2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine
SMILESCCN(CC)CCn1cc[n+](C)c1C
InChIInChI=1S/C11H22N3/c1-5-13(6-2)8-10-14-9-7-12(4)11(14)3/h7,9H,5-6,8,10H2,1-4H3/q+1
InChIKeyVFIYCXHWXZXPMA-UHFFFAOYSA-N
XLogP0.96
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 50.96
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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Related Compounds

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-(2-methoxyethyl)-2,3-dimethylimidazol-3-ium
CID 59602015
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,3-dimethylimidazol-3-ium
CID 100942517
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
4-(2,3-dimethylimidazol-3-ium-1-yl)butanenitrile
CID 101343661
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
CID 141483364
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The IUPAC name of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine (CID 88593844) is 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine.
What is the SMILES notation for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The canonical SMILES for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine is CCN(CC)CCn1cc[n+](C)c1C.
What is the InChIKey of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
The InChIKey is VFIYCXHWXZXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N3/c1-5-13(6-2)8-10-14-9-7-12(4)11(14)3/h7,9H,5-6,8,10H2,1-4H3/q+1.
What are the key properties of 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine?
2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine has a molecular weight of 196.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylimidazol-3-ium-1-yl)-N,N-diethylethanamine is sourced from PubChem (CID 88593844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).