3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium

C12H25N2+ — CID 123280814

IUPAC3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium
SMILESCCCCCCN1C=C(C)[N+](C)(C)C1
InChIInChI=1S/C12H25N2/c1-5-6-7-8-9-13-10-12(2)14(3,4)11-13/h10H,5-9,11H2,1-4H3/q+1
InChIKeyPSDHNOPWSIMKKF-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.78
Rot. Bonds5

About 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium

3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium (PubChem CID 123280814) has the molecular formula C12H25N2+ and a molecular weight of 197.35 g/mol. Its IUPAC name is 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium.

Molecular Properties

Compound Name3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium
PubChem CID123280814
Molecular FormulaC12H25N2+
Molecular Weight197.35 g/mol
Exact Mass197.20
IUPAC Name3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium
SMILESCCCCCCN1C=C(C)[N+](C)(C)C1
InChIInChI=1S/C12H25N2/c1-5-6-7-8-9-13-10-12(2)14(3,4)11-13/h10H,5-9,11H2,1-4H3/q+1
InChIKeyPSDHNOPWSIMKKF-UHFFFAOYSA-N
XLogP2.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.78
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_2', 'substructure': 'N/A'}

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Related Compounds

1-Hexyl-3-methylimidazole
CID 18513318
1-Pentyl-3-methylimidazole
CID 19604648
1-heptyl-3-methyl-2H-imidazole
CID 17865360
1-Hexyl-3-vinylimidazole
CID 56998627
1-ethyl-3-hexyl-2H-imidazole
CID 17865362
N-hexyl-4-methyl-2,3-dihydro-1H-imidazol-2-amine
CID 20346436
1,3-diethyl-4-methyl-2H-imidazole
CID 21869110
1-ethyl-2,3,4-trimethyl-2H-imidazole
CID 21977222
1,4-diethyl-3-methyl-2H-imidazole
CID 21977233
1,3-diethyl-2,4-dimethyl-2H-imidazole
CID 21977257
1,2-diethyl-3,4-dimethyl-2H-imidazole
CID 21977266
1,2,3-triethyl-4-methyl-2H-imidazole
CID 21977281

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium?
The IUPAC name of 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium (CID 123280814) is 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium.
What is the SMILES notation for 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium?
The canonical SMILES for 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium is CCCCCCN1C=C(C)[N+](C)(C)C1.
What is the InChIKey of 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium?
The InChIKey is PSDHNOPWSIMKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2/c1-5-6-7-8-9-13-10-12(2)14(3,4)11-13/h10H,5-9,11H2,1-4H3/q+1.
What are the key properties of 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium?
3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium has a molecular weight of 197.35 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,1,5-trimethyl-2H-imidazol-1-ium is sourced from PubChem (CID 123280814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).