1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole

C40H62N2 — CID 69394432

IUPAC1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
SMILESCCCCCCCCCCCCCCCC(c1nccn1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C40H62N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-25-31-38(39-41-32-34-42(39)33-26-9-7-5-2)40(3,37-29-23-20-24-30-37)35-36-27-21-19-22-28-36/h19-24,27-30,32,34,38H,4-18,25-26,31,33,35H2,1-3H3
InChIKeyTZNNEXYADLGATP-UHFFFAOYSA-N
MW570.95 g/mol
LogP12.23
Rot. Bonds24

About 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole

1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole (PubChem CID 69394432) has the molecular formula C40H62N2 and a molecular weight of 570.95 g/mol. Its IUPAC name is 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole.

Molecular Properties

Compound Name1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
PubChem CID69394432
Molecular FormulaC40H62N2
Molecular Weight570.95 g/mol
Exact Mass570.49
IUPAC Name1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
SMILESCCCCCCCCCCCCCCCC(c1nccn1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C40H62N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-25-31-38(39-41-32-34-42(39)33-26-9-7-5-2)40(3,37-29-23-20-24-30-37)35-36-27-21-19-22-28-36/h19-24,27-30,32,34,38H,4-18,25-26,31,33,35H2,1-3H3
InChIKeyTZNNEXYADLGATP-UHFFFAOYSA-N
XLogP12.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 512.23
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

2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-nonylimidazole
CID 69394767
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
CID 69393145
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-tridecylimidazole
CID 69395057
1-hexyl-2-(2-methyl-1,2-diphenylnonan-3-yl)imidazole
CID 69393943
2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
CID 69393726
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
CID 69395580
2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
CID 69398198
2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
CID 69389553
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-1-pentylimidazole
CID 69390029
1-hexyl-2-(2-methyl-1,2-diphenyloctan-3-yl)imidazole
CID 69386928
1-dodecyl-2-(2-methyl-1,2-diphenyltridecan-3-yl)imidazole
CID 69396235
2-(2-methyl-1,2-diphenyltridecan-3-yl)-1-pentylimidazole
CID 69396390

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole?
The IUPAC name of 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole (CID 69394432) is 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole.
What is the SMILES notation for 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole?
The canonical SMILES for 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole is CCCCCCCCCCCCCCCC(c1nccn1CCCCCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole?
The InChIKey is TZNNEXYADLGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2/c1-4-6-8-10-11-12-13-14-15-16-17-18-25-31-38(39-41-32-34-42(39)33-26-9-7-5-2)40(3,37-29-23-20-24-30-37)35-36-27-21-19-22-28-36/h19-24,27-30,32,34,38H,4-18,25-26,31,33,35H2,1-3H3.
What are the key properties of 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole?
1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole has a molecular weight of 570.95 g/mol, XLogP of 12.23, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole is sourced from PubChem (CID 69394432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).