2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium

C14H27N2+ — CID 121299511

IUPAC2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCn1cc[n+](C)c1C(C)CC
InChIInChI=1S/C14H27N2/c1-5-7-8-9-10-16-12-11-15(4)14(16)13(3)6-2/h11-13H,5-10H2,1-4H3/q+1
InChIKeySFZHOYWWSLTYJQ-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.41
Rot. Bonds7

About 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium

2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium (PubChem CID 121299511) has the molecular formula C14H27N2+ and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium
PubChem CID121299511
Molecular FormulaC14H27N2+
Molecular Weight223.38 g/mol
Exact Mass223.22
IUPAC Name2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium
SMILESCCCCCCn1cc[n+](C)c1C(C)CC
InChIInChI=1S/C14H27N2/c1-5-7-8-9-10-16-12-11-15(4)14(16)13(3)6-2/h11-13H,5-10H2,1-4H3/q+1
InChIKeySFZHOYWWSLTYJQ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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'}

Analyze 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-nonyl-2-propan-2-ylimidazol-1-ium
CID 87808107
1-methyl-3-pentyl-2-propylimidazol-1-ium
CID 87808273
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-decyl-1-hexadecyl-3-methylimidazol-3-ium
CID 87806952
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium?
The IUPAC name of 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium (CID 121299511) is 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium.
What is the SMILES notation for 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium?
The canonical SMILES for 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium is CCCCCCn1cc[n+](C)c1C(C)CC.
What is the InChIKey of 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium?
The InChIKey is SFZHOYWWSLTYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N2/c1-5-7-8-9-10-16-12-11-15(4)14(16)13(3)6-2/h11-13H,5-10H2,1-4H3/q+1.
What are the key properties of 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium?
2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium has a molecular weight of 223.38 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-hexyl-3-methylimidazol-3-ium is sourced from PubChem (CID 121299511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).