3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine

C12H24N3+ — CID 165177868

IUPAC3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
SMILESCCCCCC[n+]1cc[nH]c1CCCN
InChIInChI=1S/C12H23N3/c1-2-3-4-5-10-15-11-9-14-12(15)7-6-8-13/h9,11H,2-8,10,13H2,1H3/p+1
InChIKeyIAWLSHHUETTXAG-UHFFFAOYSA-O
MW210.34 g/mol
LogP1.77
Rot. Bonds8

About 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine

3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine (PubChem CID 165177868) has the molecular formula C12H24N3+ and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
PubChem CID165177868
Molecular FormulaC12H24N3+
Molecular Weight210.34 g/mol
Exact Mass210.20
IUPAC Name3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
SMILESCCCCCC[n+]1cc[nH]c1CCCN
InChIInChI=1S/C12H23N3/c1-2-3-4-5-10-15-11-9-14-12(15)7-6-8-13/h9,11H,2-8,10,13H2,1H3/p+1
InChIKeyIAWLSHHUETTXAG-UHFFFAOYSA-O
XLogP1.77
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
CID 89464488
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
3-(2-undecyl-1H-imidazol-3-ium-3-yl)propanenitrile benzoate
CID 157407361

Frequently Asked Questions

What is the IUPAC name of 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine?
The IUPAC name of 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine (CID 165177868) is 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine.
What is the SMILES notation for 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine?
The canonical SMILES for 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine is CCCCCC[n+]1cc[nH]c1CCCN.
What is the InChIKey of 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine?
The InChIKey is IAWLSHHUETTXAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23N3/c1-2-3-4-5-10-15-11-9-14-12(15)7-6-8-13/h9,11H,2-8,10,13H2,1H3/p+1.
What are the key properties of 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine?
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine has a molecular weight of 210.34 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine is sourced from PubChem (CID 165177868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).