tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride

C104H247B4FN26O12 — CID 139844473

IUPACtridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride
SMILESCCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C8H18N2.4BO3.FH/c13*1-5-8-6-9(3)7(2)10(8)4;4*2-1(3)4;/h13*7-8H,5-6H2,1-4H3;;;;;1H/q;;;;;;;;;;;;;4*-3;/p+12
InChIKeyJKPRQBNZUDFWDS-UHFFFAOYSA-Z
MW2116.54 g/mol
LogP-24.36
Rot. Bonds13

About tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride

tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride (PubChem CID 139844473) has the molecular formula C104H247B4FN26O12 and a molecular weight of 2116.54 g/mol. Its IUPAC name is tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride.

Molecular Properties

Compound Nametridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride
PubChem CID139844473
Molecular FormulaC104H247B4FN26O12
Molecular Weight2116.54 g/mol
Exact Mass2115.99
IUPAC Nametridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride
SMILESCCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/13C8H18N2.4BO3.FH/c13*1-5-8-6-9(3)7(2)10(8)4;4*2-1(3)4;/h13*7-8H,5-6H2,1-4H3;;;;;1H/q;;;;;;;;;;;;;4*-3;/p+12
InChIKeyJKPRQBNZUDFWDS-UHFFFAOYSA-Z
XLogP-24.36
TPSA376.56 Ų
H-Bond Donors13
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.54
LogP ≤ 5-24.36
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride with MolForge

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Related Compounds

methyl phosphate;bis(1,2,3,4-tetramethylimidazolidin-1-ium)
CID 67521029
2,7-diethyl-1-methylazepane
CID 146499185
2,6-diethyl-1,4-dimethylpiperazine
CID 21389198
1-ethyl-2,3-dimethylimidazolidin-1-ium fluoride
CID 67177762
(2R)-2-ethyl-1-methyl-4-methylidenepyrrolidine
CID 89010879
(2R)-2-ethyl-1-methylpyrrolidine;hydrofluoride
CID 162730747
(2R)-2-ethyl-1-methylpiperidine
CID 67552955
(2S,5R)-2-ethyl-1-iodo-4,5-dimethylpiperazine
CID 170290356
2-ethyl-1,3,4-trimethylimidazolidine
CID 66739096
4-ethyl-3-methyl-1,3-oxazolidine
CID 15072772
5-ethyl-1-methylpyrrolidin-2-ol
CID 178147452
(2S,4R)-2,4-diethyl-1-methylpyrrolidine
CID 176937833

Frequently Asked Questions

What is the IUPAC name of tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride?
The IUPAC name of tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride (CID 139844473) is tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride.
What is the SMILES notation for tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride?
The canonical SMILES for tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride is CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.CCC1C[NH+](C)C(C)N1C.[F-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride?
The InChIKey is JKPRQBNZUDFWDS-UHFFFAOYSA-Z. The full InChI is InChI=1S/13C8H18N2.4BO3.FH/c13*1-5-8-6-9(3)7(2)10(8)4;4*2-1(3)4;/h13*7-8H,5-6H2,1-4H3;;;;;1H/q;;;;;;;;;;;;;4*-3;/p+12.
What are the key properties of tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride?
tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride has a molecular weight of 2116.54 g/mol, XLogP of -24.36, 13 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tridecakis(4-ethyl-1,2,3-trimethylimidazolidin-1-ium);tetraborate;fluoride is sourced from PubChem (CID 139844473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).