N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate

C10H20BF4N3 — CID 155683102

IUPACN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
SMILESCCN(CC)CCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C10H20N3.BF4/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;2-1(3,4)5/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1
InChIKeyMLXZNHPRZNQFSI-UHFFFAOYSA-N
MW269.09 g/mol
LogP1.95
Rot. Bonds5

About N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate

N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate (PubChem CID 155683102) has the molecular formula C10H20BF4N3 and a molecular weight of 269.09 g/mol. Its IUPAC name is N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate.

Molecular Properties

Compound NameN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
PubChem CID155683102
Molecular FormulaC10H20BF4N3
Molecular Weight269.09 g/mol
Exact Mass269.17
IUPAC NameN,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
SMILESCCN(CC)CCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C10H20N3.BF4/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;2-1(3,4)5/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1
InChIKeyMLXZNHPRZNQFSI-UHFFFAOYSA-N
XLogP1.95
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine hexafluorophosphate
CID 56954175
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide tetrafluoroborate
CID 24851356
2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
CID 102151988
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
tetrakis(1-hexyl-3-methylimidazol-3-ium);borate;tetrafluoroborate
CID 175247115
2-(3-butylimidazol-3-ium-1-yl)-N,N-diethylethanamine
CID 132565110
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate?
The IUPAC name of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate (CID 155683102) is N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate.
What is the SMILES notation for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate?
The canonical SMILES for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate is CCN(CC)CCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate?
The InChIKey is MLXZNHPRZNQFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N3.BF4/c1-4-12(5-2)8-9-13-7-6-11(3)10-13;2-1(3,4)5/h6-7,10H,4-5,8-9H2,1-3H3;/q+1;-1.
What are the key properties of N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate?
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate has a molecular weight of 269.09 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate is sourced from PubChem (CID 155683102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).