1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium

C51H101N2+ — CID 162497193

IUPAC1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)n1cc[n+](CCCC)c1
InChIInChI=1S/C51H101N2/c1-5-9-13-16-19-22-24-26-28-30-33-36-41-50(42-37-34-31-29-27-25-23-20-17-14-10-6-2)43-39-40-45-51(44-38-35-32-21-18-15-11-7-3)53-48-47-52(49-53)46-12-8-4/h47-51H,5-46H2,1-4H3/q+1
InChIKeyXWEUCUSPSFBMAM-UHFFFAOYSA-N
MW742.38 g/mol
LogP18.01
Rot. Bonds44

About 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium

1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium (PubChem CID 162497193) has the molecular formula C51H101N2+ and a molecular weight of 742.38 g/mol. Its IUPAC name is 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
PubChem CID162497193
Molecular FormulaC51H101N2+
Molecular Weight742.38 g/mol
Exact Mass741.80
IUPAC Name1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)n1cc[n+](CCCC)c1
InChIInChI=1S/C51H101N2/c1-5-9-13-16-19-22-24-26-28-30-33-36-41-50(42-37-34-31-29-27-25-23-20-17-14-10-6-2)43-39-40-45-51(44-38-35-32-21-18-15-11-7-3)53-48-47-52(49-53)46-12-8-4/h47-51H,5-46H2,1-4H3/q+1
InChIKeyXWEUCUSPSFBMAM-UHFFFAOYSA-N
XLogP18.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.38
LogP ≤ 518.01
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'}

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Related Compounds

2-[3-(20-tetradecyloctatriacontan-15-yl)imidazol-1-ium-1-yl]ethanol
CID 175770785
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
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-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-methyl-3-nonacosan-15-ylimidazol-1-ium
CID 146520983
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-[(3S)-2-methylheptadecan-3-yl]-3-propylimidazol-3-ium
CID 87816099
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
CID 87807453
1-ethyl-3-octan-2-ylimidazol-1-ium
CID 175596786
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium?
The IUPAC name of 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium (CID 162497193) is 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium.
What is the SMILES notation for 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium?
The canonical SMILES for 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCC(CCCCCCCCCC)n1cc[n+](CCCC)c1.
What is the InChIKey of 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium?
The InChIKey is XWEUCUSPSFBMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101N2/c1-5-9-13-16-19-22-24-26-28-30-33-36-41-50(42-37-34-31-29-27-25-23-20-17-14-10-6-2)43-39-40-45-51(44-38-35-32-21-18-15-11-7-3)53-48-47-52(49-53)46-12-8-4/h47-51H,5-46H2,1-4H3/q+1.
What are the key properties of 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium?
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium has a molecular weight of 742.38 g/mol, XLogP of 18.01, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium is sourced from PubChem (CID 162497193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).