1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium

C13H29N2+ — CID 162288868

IUPAC1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium
SMILESCCC(C)(C)N1CC(C)[N+](CC)(CC)C1
InChIInChI=1S/C13H29N2/c1-7-13(5,6)14-10-12(4)15(8-2,9-3)11-14/h12H,7-11H2,1-6H3/q+1
InChIKeyPQSAKXOUTYYMIC-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.69
Rot. Bonds4

About 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium

1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium (PubChem CID 162288868) has the molecular formula C13H29N2+ and a molecular weight of 213.39 g/mol. Its IUPAC name is 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium.

Molecular Properties

Compound Name1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium
PubChem CID162288868
Molecular FormulaC13H29N2+
Molecular Weight213.39 g/mol
Exact Mass213.23
IUPAC Name1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium
SMILESCCC(C)(C)N1CC(C)[N+](CC)(CC)C1
InChIInChI=1S/C13H29N2/c1-7-13(5,6)14-10-12(4)15(8-2,9-3)11-14/h12H,7-11H2,1-6H3/q+1
InChIKeyPQSAKXOUTYYMIC-UHFFFAOYSA-N
XLogP2.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium?
The IUPAC name of 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium (CID 162288868) is 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium.
What is the SMILES notation for 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium?
The canonical SMILES for 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium is CCC(C)(C)N1CC(C)[N+](CC)(CC)C1.
What is the InChIKey of 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium?
The InChIKey is PQSAKXOUTYYMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N2/c1-7-13(5,6)14-10-12(4)15(8-2,9-3)11-14/h12H,7-11H2,1-6H3/q+1.
What are the key properties of 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium?
1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium has a molecular weight of 213.39 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-5-methyl-3-(2-methylbutan-2-yl)imidazolidin-1-ium is sourced from PubChem (CID 162288868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).