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

C40H70N2 — CID 69391173

IUPAC1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
SMILESCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-36-42-37-39(34-30-33-38-31-26-25-27-32-38)41-40(42)35-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3
InChIKeyZIMJFZNRLXYIBF-UHFFFAOYSA-N
MW579.01 g/mol
LogP13.00
Rot. Bonds30

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

1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole (PubChem CID 69391173) has the molecular formula C40H70N2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole.

Molecular Properties

Compound Name1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
PubChem CID69391173
Molecular FormulaC40H70N2
Molecular Weight579.01 g/mol
Exact Mass578.55
IUPAC Name1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole
SMILESCCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC
InChIInChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-36-42-37-39(34-30-33-38-31-26-25-27-32-38)41-40(42)35-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3
InChIKeyZIMJFZNRLXYIBF-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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Frequently Asked Questions

What is the IUPAC name of 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The IUPAC name of 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole (CID 69391173) is 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole.
What is the SMILES notation for 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The canonical SMILES for 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole is CCCCCCCCCCCCCCCn1cc(CCCc2ccccc2)nc1CCCCCCCCCCCCC.
What is the InChIKey of 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
The InChIKey is ZIMJFZNRLXYIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H70N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-36-42-37-39(34-30-33-38-31-26-25-27-32-38)41-40(42)35-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,31-32,37H,3-24,28-30,33-36H2,1-2H3.
What are the key properties of 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole?
1-pentadecyl-4-(3-phenylpropyl)-2-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 1-pentadecyl-4-(3-phenylpropyl)-2-tridecylimidazole is sourced from PubChem (CID 69391173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).