1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium

C10H21N2+ — CID 22998753

IUPAC1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium
SMILESCC(C)[N+]1=CN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N2/c1-9(2)11-6-7-12(8-11)10(3,4)5/h8-9H,6-7H2,1-5H3/q+1
InChIKeyNJPVCUGPAOSIAR-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.55
Rot. Bonds1

About 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium

1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium (PubChem CID 22998753) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium.

Molecular Properties

Compound Name1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium
PubChem CID22998753
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium
SMILESCC(C)[N+]1=CN(C(C)(C)C)CC1
InChIInChI=1S/C10H21N2/c1-9(2)11-6-7-12(8-11)10(3,4)5/h8-9H,6-7H2,1-5H3/q+1
InChIKeyNJPVCUGPAOSIAR-UHFFFAOYSA-N
XLogP1.55
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.55
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-propan-2-yl-4,5-dihydroimidazol-3-ium?
The IUPAC name of 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium (CID 22998753) is 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium.
What is the SMILES notation for 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
The canonical SMILES for 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium is CC(C)[N+]1=CN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
The InChIKey is NJPVCUGPAOSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2/c1-9(2)11-6-7-12(8-11)10(3,4)5/h8-9H,6-7H2,1-5H3/q+1.
What are the key properties of 1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium?
1-tert-butyl-3-propan-2-yl-4,5-dihydroimidazol-3-ium has a molecular weight of 169.29 g/mol, XLogP of 1.55, 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-propan-2-yl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 22998753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).