1-hexadecyl-3-methyl-2H-imidazole

C20H40N2 — CID 18513310

IUPAC1-hexadecyl-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(C)C1
InChIInChI=1S/C20H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-19H,3-17,20H2,1-2H3
InChIKeyJRRNETAQGVDLRW-UHFFFAOYSA-N
MW308.55 g/mol
LogP6.14
Rot. Bonds15

About 1-hexadecyl-3-methyl-2H-imidazole

1-hexadecyl-3-methyl-2H-imidazole (PubChem CID 18513310) has the molecular formula C20H40N2 and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-hexadecyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-hexadecyl-3-methyl-2H-imidazole
PubChem CID18513310
Molecular FormulaC20H40N2
Molecular Weight308.55 g/mol
Exact Mass308.32
IUPAC Name1-hexadecyl-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCN1C=CN(C)C1
InChIInChI=1S/C20H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-19H,3-17,20H2,1-2H3
InChIKeyJRRNETAQGVDLRW-UHFFFAOYSA-N
XLogP6.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexadecyl-3-methyl-2H-imidazole?
The IUPAC name of 1-hexadecyl-3-methyl-2H-imidazole (CID 18513310) is 1-hexadecyl-3-methyl-2H-imidazole.
What is the SMILES notation for 1-hexadecyl-3-methyl-2H-imidazole?
The canonical SMILES for 1-hexadecyl-3-methyl-2H-imidazole is CCCCCCCCCCCCCCCCN1C=CN(C)C1.
What is the InChIKey of 1-hexadecyl-3-methyl-2H-imidazole?
The InChIKey is JRRNETAQGVDLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22/h18-19H,3-17,20H2,1-2H3.
What are the key properties of 1-hexadecyl-3-methyl-2H-imidazole?
1-hexadecyl-3-methyl-2H-imidazole has a molecular weight of 308.55 g/mol, XLogP of 6.14, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-methyl-2H-imidazole is sourced from PubChem (CID 18513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).