1-decan-2-yl-3-octylimidazol-3-ium

C21H41N2+ — CID 87816105

IUPAC1-decan-2-yl-3-octylimidazol-3-ium
SMILESCCCCCCCCC(C)n1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C21H41N2/c1-4-6-8-10-12-14-16-21(3)23-19-18-22(20-23)17-15-13-11-9-7-5-2/h18-21H,4-17H2,1-3H3/q+1
InChIKeyFBZZTRGOCQWBFF-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.45
Rot. Bonds15

About 1-decan-2-yl-3-octylimidazol-3-ium

1-decan-2-yl-3-octylimidazol-3-ium (PubChem CID 87816105) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-decan-2-yl-3-octylimidazol-3-ium.

Molecular Properties

Compound Name1-decan-2-yl-3-octylimidazol-3-ium
PubChem CID87816105
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-decan-2-yl-3-octylimidazol-3-ium
SMILESCCCCCCCCC(C)n1cc[n+](CCCCCCCC)c1
InChIInChI=1S/C21H41N2/c1-4-6-8-10-12-14-16-21(3)23-19-18-22(20-23)17-15-13-11-9-7-5-2/h18-21H,4-17H2,1-3H3/q+1
InChIKeyFBZZTRGOCQWBFF-UHFFFAOYSA-N
XLogP6.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.45
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

1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
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-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-(3-decylimidazol-3-ium-1-yl)ethanol acetate
CID 165178007
1-heptan-2-yl-3-methylimidazol-3-ium tetrafluoroborate
CID 174423729

Frequently Asked Questions

What is the IUPAC name of 1-decan-2-yl-3-octylimidazol-3-ium?
The IUPAC name of 1-decan-2-yl-3-octylimidazol-3-ium (CID 87816105) is 1-decan-2-yl-3-octylimidazol-3-ium.
What is the SMILES notation for 1-decan-2-yl-3-octylimidazol-3-ium?
The canonical SMILES for 1-decan-2-yl-3-octylimidazol-3-ium is CCCCCCCCC(C)n1cc[n+](CCCCCCCC)c1.
What is the InChIKey of 1-decan-2-yl-3-octylimidazol-3-ium?
The InChIKey is FBZZTRGOCQWBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-4-6-8-10-12-14-16-21(3)23-19-18-22(20-23)17-15-13-11-9-7-5-2/h18-21H,4-17H2,1-3H3/q+1.
What are the key properties of 1-decan-2-yl-3-octylimidazol-3-ium?
1-decan-2-yl-3-octylimidazol-3-ium has a molecular weight of 321.57 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-2-yl-3-octylimidazol-3-ium is sourced from PubChem (CID 87816105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).