1-octyl-4-(3-phenylpropyl)-2-undecylimidazole

C31H52N2 — CID 69393954

IUPAC1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
SMILESCCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCC
InChIInChI=1S/C31H52N2/c1-3-5-7-9-11-12-13-14-19-26-31-32-30(25-21-24-29-22-17-16-18-23-29)28-33(31)27-20-15-10-8-6-4-2/h16-18,22-23,28H,3-15,19-21,24-27H2,1-2H3
InChIKeyJDMCTSKSWFXBOM-UHFFFAOYSA-N
MW452.77 g/mol
LogP9.49
Rot. Bonds21

About 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole

1-octyl-4-(3-phenylpropyl)-2-undecylimidazole (PubChem CID 69393954) has the molecular formula C31H52N2 and a molecular weight of 452.77 g/mol. Its IUPAC name is 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole.

Molecular Properties

Compound Name1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
PubChem CID69393954
Molecular FormulaC31H52N2
Molecular Weight452.77 g/mol
Exact Mass452.41
IUPAC Name1-octyl-4-(3-phenylpropyl)-2-undecylimidazole
SMILESCCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCC
InChIInChI=1S/C31H52N2/c1-3-5-7-9-11-12-13-14-19-26-31-32-30(25-21-24-29-22-17-16-18-23-29)28-33(31)27-20-15-10-8-6-4-2/h16-18,22-23,28H,3-15,19-21,24-27H2,1-2H3
InChIKeyJDMCTSKSWFXBOM-UHFFFAOYSA-N
XLogP9.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 59.49
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-octyl-4-(3-phenylpropyl)-2-undecylimidazole?
The IUPAC name of 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole (CID 69393954) is 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole.
What is the SMILES notation for 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole?
The canonical SMILES for 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole is CCCCCCCCCCCc1nc(CCCc2ccccc2)cn1CCCCCCCC.
What is the InChIKey of 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole?
The InChIKey is JDMCTSKSWFXBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2/c1-3-5-7-9-11-12-13-14-19-26-31-32-30(25-21-24-29-22-17-16-18-23-29)28-33(31)27-20-15-10-8-6-4-2/h16-18,22-23,28H,3-15,19-21,24-27H2,1-2H3.
What are the key properties of 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole?
1-octyl-4-(3-phenylpropyl)-2-undecylimidazole has a molecular weight of 452.77 g/mol, XLogP of 9.49, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-(3-phenylpropyl)-2-undecylimidazole is sourced from PubChem (CID 69393954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).