1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium

C14H27N2+ — CID 161014464

IUPAC1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium
SMILESCCCCCC[n+]1cc(C)n(CCC)c1C
InChIInChI=1S/C14H27N2/c1-5-7-8-9-11-15-12-13(3)16(10-6-2)14(15)4/h12H,5-11H2,1-4H3/q+1
InChIKeyTXNUWHJMWBSSCK-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.38
Rot. Bonds7

About 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium

1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium (PubChem CID 161014464) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium.

Molecular Properties

Compound Name1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium
PubChem CID161014464
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium
SMILESCCCCCC[n+]1cc(C)n(CCC)c1C
InChIInChI=1S/C14H27N2/c1-5-7-8-9-11-15-12-13(3)16(10-6-2)14(15)4/h12H,5-11H2,1-4H3/q+1
InChIKeyTXNUWHJMWBSSCK-UHFFFAOYSA-N
XLogP3.38
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.38
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-hexyl-2,3,4-trimethylimidazol-1-ium
CID 121299515
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium?
The IUPAC name of 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium (CID 161014464) is 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium.
What is the SMILES notation for 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium?
The canonical SMILES for 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium is CCCCCC[n+]1cc(C)n(CCC)c1C.
What is the InChIKey of 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium?
The InChIKey is TXNUWHJMWBSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-5-7-8-9-11-15-12-13(3)16(10-6-2)14(15)4/h12H,5-11H2,1-4H3/q+1.
What are the key properties of 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium?
1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium has a molecular weight of 223.38 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2,4-dimethyl-3-propylimidazol-1-ium is sourced from PubChem (CID 161014464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).