1-dodecyl-3-heptan-2-ylimidazol-1-ium

C22H43N2+ — CID 91113375

IUPAC1-dodecyl-3-heptan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1
InChIInChI=1S/C22H43N2/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-20-24(21-23)22(3)17-15-7-5-2/h19-22H,4-18H2,1-3H3/q+1
InChIKeyUANCTBCNLXBJIO-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.84
Rot. Bonds16

About 1-dodecyl-3-heptan-2-ylimidazol-1-ium

1-dodecyl-3-heptan-2-ylimidazol-1-ium (PubChem CID 91113375) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1-dodecyl-3-heptan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-heptan-2-ylimidazol-1-ium
PubChem CID91113375
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1-dodecyl-3-heptan-2-ylimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1
InChIInChI=1S/C22H43N2/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-20-24(21-23)22(3)17-15-7-5-2/h19-22H,4-18H2,1-3H3/q+1
InChIKeyUANCTBCNLXBJIO-UHFFFAOYSA-N
XLogP6.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.84
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-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-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-dodecyl-3-heptan-2-ylimidazol-1-ium?
The IUPAC name of 1-dodecyl-3-heptan-2-ylimidazol-1-ium (CID 91113375) is 1-dodecyl-3-heptan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-heptan-2-ylimidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-heptan-2-ylimidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(C(C)CCCCC)c1.
What is the InChIKey of 1-dodecyl-3-heptan-2-ylimidazol-1-ium?
The InChIKey is UANCTBCNLXBJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-20-24(21-23)22(3)17-15-7-5-2/h19-22H,4-18H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-heptan-2-ylimidazol-1-ium?
1-dodecyl-3-heptan-2-ylimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-heptan-2-ylimidazol-1-ium is sourced from PubChem (CID 91113375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).