2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole

C40H70N2 — CID 69389847

IUPAC2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole
SMILESCCCCCCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCCCCCCC
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-35-40-41-39(34-30-33-38-31-26-25-27-32-38)37-42(40)36-29-24-22-20-18-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3
InChIKeyLTLOQSXYDXQKCQ-UHFFFAOYSA-N
MW579.01 g/mol
LogP13.00
Rot. Bonds30

About 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole

2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole (PubChem CID 69389847) has the molecular formula C40H70N2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole.

Molecular Properties

Compound Name2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole
PubChem CID69389847
Molecular FormulaC40H70N2
Molecular Weight579.01 g/mol
Exact Mass578.55
IUPAC Name2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole
SMILESCCCCCCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCCCCCCC
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-35-40-41-39(34-30-33-38-31-26-25-27-32-38)37-42(40)36-29-24-22-20-18-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3
InChIKeyLTLOQSXYDXQKCQ-UHFFFAOYSA-N
XLogP13.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.01
LogP ≤ 513.00
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-pentyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394705
1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69394149
1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
CID 69393954
1-decyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69395730
2-hexyl-1-pentadecyl-4-(3-phenylpropyl)imidazole
CID 69388588
1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
CID 69391173
2-dodecyl-1-heptadecyl-4-(3-phenylpropyl)imidazole
CID 69389170
2-decyl-4-(3-phenylpropyl)-1-tetradecylimidazole
CID 69391447
1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
CID 69388590
1-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69394508
1-heptadecyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69392845
1-butyl-2-nonyl-4-(3-phenylpropyl)imidazole
CID 69394651

Frequently Asked Questions

What is the IUPAC name of 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole?
The IUPAC name of 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole (CID 69389847) is 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole.
What is the SMILES notation for 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole?
The canonical SMILES for 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole is CCCCCCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCCCCCCC.
What is the InChIKey of 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole?
The InChIKey is LTLOQSXYDXQKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-35-40-41-39(34-30-33-38-31-26-25-27-32-38)37-42(40)36-29-24-22-20-18-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3.
What are the key properties of 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole?
2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole has a molecular weight of 579.01 g/mol, XLogP of 13.00, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole is sourced from PubChem (CID 69389847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).