3-hexan-3-yl-1H-imidazol-3-ium

C9H17N2+ — CID 18377241

IUPAC3-hexan-3-yl-1H-imidazol-3-ium
SMILESCCCC(CC)[n+]1cc[nH]c1
InChIInChI=1S/C9H16N2/c1-3-5-9(4-2)11-7-6-10-8-11/h6-9H,3-5H2,1-2H3/p+1
InChIKeyGHSLHDFZMAGPGE-UHFFFAOYSA-O
MW153.25 g/mol
LogP2.05
Rot. Bonds4

About 3-hexan-3-yl-1H-imidazol-3-ium

3-hexan-3-yl-1H-imidazol-3-ium (PubChem CID 18377241) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 3-hexan-3-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-hexan-3-yl-1H-imidazol-3-ium
PubChem CID18377241
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name3-hexan-3-yl-1H-imidazol-3-ium
SMILESCCCC(CC)[n+]1cc[nH]c1
InChIInChI=1S/C9H16N2/c1-3-5-9(4-2)11-7-6-10-8-11/h6-9H,3-5H2,1-2H3/p+1
InChIKeyGHSLHDFZMAGPGE-UHFFFAOYSA-O
XLogP2.05
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-hexan-3-yl-1H-imidazol-3-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 3-hexan-3-yl-1H-imidazol-3-ium?
The IUPAC name of 3-hexan-3-yl-1H-imidazol-3-ium (CID 18377241) is 3-hexan-3-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-hexan-3-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-hexan-3-yl-1H-imidazol-3-ium is CCCC(CC)[n+]1cc[nH]c1.
What is the InChIKey of 3-hexan-3-yl-1H-imidazol-3-ium?
The InChIKey is GHSLHDFZMAGPGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2/c1-3-5-9(4-2)11-7-6-10-8-11/h6-9H,3-5H2,1-2H3/p+1.
What are the key properties of 3-hexan-3-yl-1H-imidazol-3-ium?
3-hexan-3-yl-1H-imidazol-3-ium has a molecular weight of 153.25 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-yl-1H-imidazol-3-ium is sourced from PubChem (CID 18377241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).