1-(4-hexadecylicosyl)-3-methyl-2H-imidazole

C40H80N2 — CID 69256270

IUPAC1-(4-hexadecylicosyl)-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCN1C=CN(C)C1
InChIInChI=1S/C40H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(35-32-36-42-38-37-41(3)39-42)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40H,4-36,39H2,1-3H3
InChIKeyUXTXDIBACYSOJC-UHFFFAOYSA-N
MW589.09 g/mol
LogP13.80
Rot. Bonds34

About 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole

1-(4-hexadecylicosyl)-3-methyl-2H-imidazole (PubChem CID 69256270) has the molecular formula C40H80N2 and a molecular weight of 589.09 g/mol. Its IUPAC name is 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-(4-hexadecylicosyl)-3-methyl-2H-imidazole
PubChem CID69256270
Molecular FormulaC40H80N2
Molecular Weight589.09 g/mol
Exact Mass588.63
IUPAC Name1-(4-hexadecylicosyl)-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCN1C=CN(C)C1
InChIInChI=1S/C40H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(35-32-36-42-38-37-41(3)39-42)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40H,4-36,39H2,1-3H3
InChIKeyUXTXDIBACYSOJC-UHFFFAOYSA-N
XLogP13.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 513.80
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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Related Compounds

1-methyl-3-octadecyl-2H-imidazole
CID 18183998
1-Hexadecyl-3-methylimidazole
CID 18513310
1-Dodecyl-3-methylimidazole
CID 18513314
1-ethenyl-3-octadecyl-2H-imidazole
CID 18679097
1-methyl-3-tetradecyl-2H-imidazole
CID 22301575
1-Vinyl-3-dodecylimidazole
CID 57148897
1,3-didodecyl-2H-imidazole
CID 57237956
1-butyl-3-hexadecyl-2H-imidazole
CID 66679075
1-Hexadecyl-3-vinylimidazole
CID 71354109
1,3-dioctyl-2H-imidazole
CID 21260033
1-ethyl-3-hexadecyl-2H-imidazole
CID 21321800
1-dodecyl-3-propyl-2H-imidazole
CID 21321815

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole?
The IUPAC name of 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole (CID 69256270) is 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole.
What is the SMILES notation for 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole?
The canonical SMILES for 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CCCN1C=CN(C)C1.
What is the InChIKey of 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole?
The InChIKey is UXTXDIBACYSOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-40(35-32-36-42-38-37-41(3)39-42)34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,40H,4-36,39H2,1-3H3.
What are the key properties of 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole?
1-(4-hexadecylicosyl)-3-methyl-2H-imidazole has a molecular weight of 589.09 g/mol, XLogP of 13.80, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexadecylicosyl)-3-methyl-2H-imidazole is sourced from PubChem (CID 69256270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).