1,2-dihexyl-3-methylimidazol-3-ium chloride

C16H31ClN2 — CID 175553406

IUPAC1,2-dihexyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCc1n(CCCCCC)cc[n+]1C.[Cl-]
InChIInChI=1S/C16H31N2.ClH/c1-4-6-8-10-12-16-17(3)14-15-18(16)13-11-9-7-5-2;/h14-15H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyBJJXQRAAGTYVMU-UHFFFAOYSA-M
MW286.89 g/mol
LogP1.02
Rot. Bonds10

About 1,2-dihexyl-3-methylimidazol-3-ium chloride

1,2-dihexyl-3-methylimidazol-3-ium chloride (PubChem CID 175553406) has the molecular formula C16H31ClN2 and a molecular weight of 286.89 g/mol. Its IUPAC name is 1,2-dihexyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1,2-dihexyl-3-methylimidazol-3-ium chloride
PubChem CID175553406
Molecular FormulaC16H31ClN2
Molecular Weight286.89 g/mol
Exact Mass286.22
IUPAC Name1,2-dihexyl-3-methylimidazol-3-ium chloride
SMILESCCCCCCc1n(CCCCCC)cc[n+]1C.[Cl-]
InChIInChI=1S/C16H31N2.ClH/c1-4-6-8-10-12-16-17(3)14-15-18(16)13-11-9-7-5-2;/h14-15H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyBJJXQRAAGTYVMU-UHFFFAOYSA-M
XLogP1.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.89
LogP ≤ 51.02
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-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582

Frequently Asked Questions

What is the IUPAC name of 1,2-dihexyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1,2-dihexyl-3-methylimidazol-3-ium chloride (CID 175553406) is 1,2-dihexyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1,2-dihexyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1,2-dihexyl-3-methylimidazol-3-ium chloride is CCCCCCc1n(CCCCCC)cc[n+]1C.[Cl-].
What is the InChIKey of 1,2-dihexyl-3-methylimidazol-3-ium chloride?
The InChIKey is BJJXQRAAGTYVMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H31N2.ClH/c1-4-6-8-10-12-16-17(3)14-15-18(16)13-11-9-7-5-2;/h14-15H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,2-dihexyl-3-methylimidazol-3-ium chloride?
1,2-dihexyl-3-methylimidazol-3-ium chloride has a molecular weight of 286.89 g/mol, XLogP of 1.02, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihexyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 175553406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).