1,1-di(propan-2-yl)imidazol-1-ium

C9H17N2+ — CID 18407947

IUPAC1,1-di(propan-2-yl)imidazol-1-ium
SMILESCC(C)[N+]1(C(C)C)C=CN=C1
InChIInChI=1S/C9H17N2/c1-8(2)11(9(3)4)6-5-10-7-11/h5-9H,1-4H3/q+1
InChIKeyLGGRVYDXSGGVDH-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.13
Rot. Bonds2

About 1,1-di(propan-2-yl)imidazol-1-ium

1,1-di(propan-2-yl)imidazol-1-ium (PubChem CID 18407947) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1,1-di(propan-2-yl)imidazol-1-ium
PubChem CID18407947
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1,1-di(propan-2-yl)imidazol-1-ium
SMILESCC(C)[N+]1(C(C)C)C=CN=C1
InChIInChI=1S/C9H17N2/c1-8(2)11(9(3)4)6-5-10-7-11/h5-9H,1-4H3/q+1
InChIKeyLGGRVYDXSGGVDH-UHFFFAOYSA-N
XLogP2.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-di(propan-2-yl)imidazol-1-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium?
The IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium (CID 18407947) is 1,1-di(propan-2-yl)imidazol-1-ium.
What is the SMILES notation for 1,1-di(propan-2-yl)imidazol-1-ium?
The canonical SMILES for 1,1-di(propan-2-yl)imidazol-1-ium is CC(C)[N+]1(C(C)C)C=CN=C1.
What is the InChIKey of 1,1-di(propan-2-yl)imidazol-1-ium?
The InChIKey is LGGRVYDXSGGVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-8(2)11(9(3)4)6-5-10-7-11/h5-9H,1-4H3/q+1.
What are the key properties of 1,1-di(propan-2-yl)imidazol-1-ium?
1,1-di(propan-2-yl)imidazol-1-ium has a molecular weight of 153.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)imidazol-1-ium is sourced from PubChem (CID 18407947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).