1-hexan-2-yl-3-icosylimidazol-3-ium

C29H57N2+ — CID 90844148

IUPAC1-hexan-2-yl-3-icosylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCC)c1
InChIInChI=1S/C29H57N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-26-27-31(28-30)29(3)24-7-5-2/h26-29H,4-25H2,1-3H3/q+1
InChIKeyHZAPOYIBUQWKMG-UHFFFAOYSA-N
MW433.79 g/mol
LogP9.57
Rot. Bonds23

About 1-hexan-2-yl-3-icosylimidazol-3-ium

1-hexan-2-yl-3-icosylimidazol-3-ium (PubChem CID 90844148) has the molecular formula C29H57N2+ and a molecular weight of 433.79 g/mol. Its IUPAC name is 1-hexan-2-yl-3-icosylimidazol-3-ium.

Molecular Properties

Compound Name1-hexan-2-yl-3-icosylimidazol-3-ium
PubChem CID90844148
Molecular FormulaC29H57N2+
Molecular Weight433.79 g/mol
Exact Mass433.45
IUPAC Name1-hexan-2-yl-3-icosylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCC)c1
InChIInChI=1S/C29H57N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-26-27-31(28-30)29(3)24-7-5-2/h26-29H,4-25H2,1-3H3/q+1
InChIKeyHZAPOYIBUQWKMG-UHFFFAOYSA-N
XLogP9.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.79
LogP ≤ 59.57
H-Bond Donors ≤ 50
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 1-hexan-2-yl-3-icosylimidazol-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

Related Compounds

1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-decan-2-yl-3-octylimidazol-3-ium
CID 87816105
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
1-heptan-2-yl-3-methylimidazol-3-ium
CID 170714880
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
CID 87807453
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-3-icosylimidazol-3-ium?
The IUPAC name of 1-hexan-2-yl-3-icosylimidazol-3-ium (CID 90844148) is 1-hexan-2-yl-3-icosylimidazol-3-ium.
What is the SMILES notation for 1-hexan-2-yl-3-icosylimidazol-3-ium?
The canonical SMILES for 1-hexan-2-yl-3-icosylimidazol-3-ium is CCCCCCCCCCCCCCCCCCCC[n+]1ccn(C(C)CCCC)c1.
What is the InChIKey of 1-hexan-2-yl-3-icosylimidazol-3-ium?
The InChIKey is HZAPOYIBUQWKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N2/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30-26-27-31(28-30)29(3)24-7-5-2/h26-29H,4-25H2,1-3H3/q+1.
What are the key properties of 1-hexan-2-yl-3-icosylimidazol-3-ium?
1-hexan-2-yl-3-icosylimidazol-3-ium has a molecular weight of 433.79 g/mol, XLogP of 9.57, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-3-icosylimidazol-3-ium is sourced from PubChem (CID 90844148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).