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

C41H72N2 — CID 69394149

IUPAC1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
SMILESCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC
InChIInChI=1S/C41H72N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-37-43-38-40(35-31-34-39-32-27-26-28-33-39)42-41(43)36-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,32-33,38H,3-25,29-31,34-37H2,1-2H3
InChIKeyDDFGCYUOORAIMV-UHFFFAOYSA-N
MW593.04 g/mol
LogP13.39
Rot. Bonds31

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

1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole (PubChem CID 69394149) has the molecular formula C41H72N2 and a molecular weight of 593.04 g/mol. Its IUPAC name is 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole.

Molecular Properties

Compound Name1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
PubChem CID69394149
Molecular FormulaC41H72N2
Molecular Weight593.04 g/mol
Exact Mass592.57
IUPAC Name1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
SMILESCCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC
InChIInChI=1S/C41H72N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-37-43-38-40(35-31-34-39-32-27-26-28-33-39)42-41(43)36-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,32-33,38H,3-25,29-31,34-37H2,1-2H3
InChIKeyDDFGCYUOORAIMV-UHFFFAOYSA-N
XLogP13.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.04
LogP ≤ 513.39
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-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
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-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The IUPAC name of 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole (CID 69394149) is 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole.
What is the SMILES notation for 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The canonical SMILES for 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole is CCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC.
What is the InChIKey of 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The InChIKey is DDFGCYUOORAIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72N2/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-30-37-43-38-40(35-31-34-39-32-27-26-28-33-39)42-41(43)36-29-24-22-20-18-14-12-10-8-6-4-2/h26-28,32-33,38H,3-25,29-31,34-37H2,1-2H3.
What are the key properties of 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole has a molecular weight of 593.04 g/mol, XLogP of 13.39, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-(3-phenylpropyl)-2-tridecylimidazole is sourced from PubChem (CID 69394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).