2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium

C22H43N2+ — CID 154158827

IUPAC2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium
SMILESCCCCCCC1=NC(CCCCCC)=C(CCCCCC)[NH+]1C
InChIInChI=1S/C22H42N2/c1-5-8-11-14-17-20-21(18-15-12-9-6-2)24(4)22(23-20)19-16-13-10-7-3/h5-19H2,1-4H3/p+1
InChIKeyJYMARWIPTAZSTQ-UHFFFAOYSA-O
MW335.60 g/mol
LogP6.04
Rot. Bonds15

About 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium

2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium (PubChem CID 154158827) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium
PubChem CID154158827
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium
SMILESCCCCCCC1=NC(CCCCCC)=C(CCCCCC)[NH+]1C
InChIInChI=1S/C22H42N2/c1-5-8-11-14-17-20-21(18-15-12-9-6-2)24(4)22(23-20)19-16-13-10-7-3/h5-19H2,1-4H3/p+1
InChIKeyJYMARWIPTAZSTQ-UHFFFAOYSA-O
XLogP6.04
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoroethene;2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium
CID 157730165
1,2,4,5-Tetrakis-decyl-1-methylimidazol-1-ium
CID 68450106
1,1,2,4-Tetrakis-decyl-5-methylimidazol-1-ium
CID 69007509
1,1,2,4,5-Pentakis-decylimidazol-1-ium
CID 69394423
7-(5-methyl-2-methylimino-3H-pyrrol-1-yl)heptan-1-amine
CID 71215593
4,5-didecyl-2-methyl-1H-imidazol-1-ium chloride
CID 140684023
1,2,4,5-tetrabutyl-1H-imidazol-1-ium
CID 149434208
1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium
CID 154176191
1,1,2,4,5-Pentapentylimidazol-1-ium
CID 175286697

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium?
The IUPAC name of 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium (CID 154158827) is 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium.
What is the SMILES notation for 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium?
The canonical SMILES for 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium is CCCCCCC1=NC(CCCCCC)=C(CCCCCC)[NH+]1C.
What is the InChIKey of 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium?
The InChIKey is JYMARWIPTAZSTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H42N2/c1-5-8-11-14-17-20-21(18-15-12-9-6-2)24(4)22(23-20)19-16-13-10-7-3/h5-19H2,1-4H3/p+1.
What are the key properties of 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium?
2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.04, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihexyl-1-methyl-1H-imidazol-1-ium is sourced from PubChem (CID 154158827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).