1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium

C9H19N2+ — CID 89189306

IUPAC1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium
SMILESCC[N+]1=CN(C(C)(C)C)CC1
InChIInChI=1S/C9H19N2/c1-5-10-6-7-11(8-10)9(2,3)4/h8H,5-7H2,1-4H3/q+1
InChIKeySXHDKZLIXVSZAN-UHFFFAOYSA-N
MW155.26 g/mol
LogP1.16
Rot. Bonds1

About 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium

1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium (PubChem CID 89189306) has the molecular formula C9H19N2+ and a molecular weight of 155.26 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium
PubChem CID89189306
Molecular FormulaC9H19N2+
Molecular Weight155.26 g/mol
Exact Mass155.15
IUPAC Name1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium
SMILESCC[N+]1=CN(C(C)(C)C)CC1
InChIInChI=1S/C9H19N2/c1-5-10-6-7-11(8-10)9(2,3)4/h8H,5-7H2,1-4H3/q+1
InChIKeySXHDKZLIXVSZAN-UHFFFAOYSA-N
XLogP1.16
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium (CID 89189306) is 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium is CC[N+]1=CN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium?
The InChIKey is SXHDKZLIXVSZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2/c1-5-10-6-7-11(8-10)9(2,3)4/h8H,5-7H2,1-4H3/q+1.
What are the key properties of 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium?
1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium has a molecular weight of 155.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 89189306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).