tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate

C39H66N2O3 — CID 177129670

IUPACtetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cnc(OCCCCCCCCCCCCCC)n1Cc1ccccc1
InChIInChI=1S/C39H66N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-43-38(42)37-34-40-39(41(37)35-36-30-26-25-27-31-36)44-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-31,34H,3-24,28-29,32-33,35H2,1-2H3
InChIKeyGBBLTQQPTMWOSZ-UHFFFAOYSA-N
MW610.97 g/mol
LogP11.87
Rot. Bonds30

About tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate

tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate (PubChem CID 177129670) has the molecular formula C39H66N2O3 and a molecular weight of 610.97 g/mol. Its IUPAC name is tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate.

Molecular Properties

Compound Nametetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate
PubChem CID177129670
Molecular FormulaC39H66N2O3
Molecular Weight610.97 g/mol
Exact Mass610.51
IUPAC Nametetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)c1cnc(OCCCCCCCCCCCCCC)n1Cc1ccccc1
InChIInChI=1S/C39H66N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-43-38(42)37-34-40-39(41(37)35-36-30-26-25-27-31-36)44-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-31,34H,3-24,28-29,32-33,35H2,1-2H3
InChIKeyGBBLTQQPTMWOSZ-UHFFFAOYSA-N
XLogP11.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.97
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate?
The IUPAC name of tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate (CID 177129670) is tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate.
What is the SMILES notation for tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate?
The canonical SMILES for tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate is CCCCCCCCCCCCCCOC(=O)c1cnc(OCCCCCCCCCCCCCC)n1Cc1ccccc1.
What is the InChIKey of tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate?
The InChIKey is GBBLTQQPTMWOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-28-32-43-38(42)37-34-40-39(41(37)35-36-30-26-25-27-31-36)44-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-31,34H,3-24,28-29,32-33,35H2,1-2H3.
What are the key properties of tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate?
tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate has a molecular weight of 610.97 g/mol, XLogP of 11.87, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate is sourced from PubChem (CID 177129670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).