1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole

C35H60N2 — CID 69388590

IUPAC1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCC
InChIInChI=1S/C35H60N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-37-32-34(36-35(37)30-21-6-4-2)29-25-28-33-26-22-20-23-27-33/h20,22-23,26-27,32H,3-19,21,24-25,28-31H2,1-2H3
InChIKeyMMWVBJSLLQYJRO-UHFFFAOYSA-N
MW508.88 g/mol
LogP11.05
Rot. Bonds25

About 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole

1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole (PubChem CID 69388590) has the molecular formula C35H60N2 and a molecular weight of 508.88 g/mol. Its IUPAC name is 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole.

Molecular Properties

Compound Name1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
PubChem CID69388590
Molecular FormulaC35H60N2
Molecular Weight508.88 g/mol
Exact Mass508.48
IUPAC Name1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole
SMILESCCCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCC
InChIInChI=1S/C35H60N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-37-32-34(36-35(37)30-21-6-4-2)29-25-28-33-26-22-20-23-27-33/h20,22-23,26-27,32H,3-19,21,24-25,28-31H2,1-2H3
InChIKeyMMWVBJSLLQYJRO-UHFFFAOYSA-N
XLogP11.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.88
LogP ≤ 511.05
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-heptyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69394508
1-heptadecyl-2-hexyl-4-(3-phenylpropyl)imidazole
CID 69392845
2-pentadecyl-4-(3-phenylpropyl)-1-tridecylimidazole
CID 69389847
1-butyl-4-(3-phenylpropyl)-2-tetradecylimidazole
CID 69393201

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole?
The IUPAC name of 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole (CID 69388590) is 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole.
What is the SMILES notation for 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole?
The canonical SMILES for 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole is CCCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCC.
What is the InChIKey of 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole?
The InChIKey is MMWVBJSLLQYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-37-32-34(36-35(37)30-21-6-4-2)29-25-28-33-26-22-20-23-27-33/h20,22-23,26-27,32H,3-19,21,24-25,28-31H2,1-2H3.
What are the key properties of 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole?
1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole has a molecular weight of 508.88 g/mol, XLogP of 11.05, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-2-pentyl-4-(3-phenylpropyl)imidazole is sourced from PubChem (CID 69388590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).