1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium

C21H41N2+ — CID 87807453

IUPAC1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
SMILESCC(C)CCCCCCCCCCCC[n+]1ccn(C(C)C)c1
InChIInChI=1S/C21H41N2/c1-20(2)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(19-22)21(3)4/h17-21H,5-16H2,1-4H3/q+1
InChIKeyAATDCMUEGYOWIP-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.30
Rot. Bonds14

About 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium

1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium (PubChem CID 87807453) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
PubChem CID87807453
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium
SMILESCC(C)CCCCCCCCCCCC[n+]1ccn(C(C)C)c1
InChIInChI=1S/C21H41N2/c1-20(2)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(19-22)21(3)4/h17-21H,5-16H2,1-4H3/q+1
InChIKeyAATDCMUEGYOWIP-UHFFFAOYSA-N
XLogP6.30
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.30
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

1,3-bis(6-methylheptyl)imidazol-1-ium
CID 87129414
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-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148
1-butyl-3-tetradecan-2-ylimidazol-1-ium
CID 90707933
1-(6-methylheptyl)-3-pentadecylimidazol-1-ium
CID 87806501
1-dodecyl-3-(11-methyldodecyl)imidazol-1-ium
CID 87808430
1-(17-methyloctadecyl)-3-tridecylimidazol-3-ium
CID 87805306
1-[3-[8-[3-(1-hydroxyundecyl)imidazol-1-ium-1-yl]octyl]imidazol-3-ium-1-yl]undecan-1-ol
CID 87773361
1-(10-methylundecyl)-3-phenylimidazol-1-ium
CID 87807041
1-butyl-3-(16-tetradecyltriacontan-11-yl)imidazol-1-ium
CID 162497193

Frequently Asked Questions

What is the IUPAC name of 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium (CID 87807453) is 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium is CC(C)CCCCCCCCCCCC[n+]1ccn(C(C)C)c1.
What is the InChIKey of 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium?
The InChIKey is AATDCMUEGYOWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-20(2)15-13-11-9-7-5-6-8-10-12-14-16-22-17-18-23(19-22)21(3)4/h17-21H,5-16H2,1-4H3/q+1.
What are the key properties of 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium?
1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-methyltetradecyl)-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87807453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).