1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium

C18H35N2+ — CID 154176191

IUPAC1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium
SMILESCCCCCCCCCCCC[NH+]1C(C)=NC(C)=C1C
InChIInChI=1S/C18H34N2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(3)16(2)19-18(20)4/h5-15H2,1-4H3/p+1
InChIKeyVKXWYQBBFWIUST-UHFFFAOYSA-O
MW279.49 g/mol
LogP4.48
Rot. Bonds11

About 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium

1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium (PubChem CID 154176191) has the molecular formula C18H35N2+ and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium
PubChem CID154176191
Molecular FormulaC18H35N2+
Molecular Weight279.49 g/mol
Exact Mass279.28
IUPAC Name1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium
SMILESCCCCCCCCCCCC[NH+]1C(C)=NC(C)=C1C
InChIInChI=1S/C18H34N2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(3)16(2)19-18(20)4/h5-15H2,1-4H3/p+1
InChIKeyVKXWYQBBFWIUST-UHFFFAOYSA-O
XLogP4.48
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.48
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium?
The IUPAC name of 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium (CID 154176191) is 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium?
The canonical SMILES for 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium is CCCCCCCCCCCC[NH+]1C(C)=NC(C)=C1C.
What is the InChIKey of 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium?
The InChIKey is VKXWYQBBFWIUST-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H34N2/c1-5-6-7-8-9-10-11-12-13-14-15-20-17(3)16(2)19-18(20)4/h5-15H2,1-4H3/p+1.
What are the key properties of 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium?
1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium has a molecular weight of 279.49 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2,4,5-trimethyl-1H-imidazol-1-ium is sourced from PubChem (CID 154176191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).