dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate

C50H82N2O4 — CID 102008253

IUPACdioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCCCCCCCCCC)=C(c1cccnc1)c1cccnc1
InChIInChI=1S/C50H82N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55-49(53)48(47(45-37-35-39-51-43-45)46-38-36-40-52-44-46)50(54)56-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40,43-44H,3-34,41-42H2,1-2H3
InChIKeyTZQWKXIYOIUYDW-UHFFFAOYSA-N
MW775.22 g/mol
LogP14.89
Rot. Bonds38

About dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate

dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate (PubChem CID 102008253) has the molecular formula C50H82N2O4 and a molecular weight of 775.22 g/mol. Its IUPAC name is dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate.

Molecular Properties

Compound Namedioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
PubChem CID102008253
Molecular FormulaC50H82N2O4
Molecular Weight775.22 g/mol
Exact Mass774.63
IUPAC Namedioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCCCCCCCCCC)=C(c1cccnc1)c1cccnc1
InChIInChI=1S/C50H82N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55-49(53)48(47(45-37-35-39-51-43-45)46-38-36-40-52-44-46)50(54)56-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40,43-44H,3-34,41-42H2,1-2H3
InChIKeyTZQWKXIYOIUYDW-UHFFFAOYSA-N
XLogP14.89
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.22
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

heptyl pyridine-3-carboxylate
CID 531638
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
butyl 2-imino-2-pyridin-3-ylacetate
CID 139939287
1-pyridin-3-ylundecan-1-one
CID 19756112
2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
CID 3588
dodecanoyl pyridine-3-carboxylate
CID 23450156
hexyl 2-benzhydrylidenebutanoate
CID 174388125
N-octadecylpyridine-3-carboxamide
CID 3547337
1-pyridin-3-ylpentan-1-one
CID 12648543
dodec-9-ynyl pyridine-3-carboxylate
CID 531745
3-octadecoxypyridine
CID 175800212
nonyl pyridine-4-carboxylate
CID 531737

Frequently Asked Questions

What is the IUPAC name of dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate?
The IUPAC name of dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate (CID 102008253) is dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate.
What is the SMILES notation for dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate?
The canonical SMILES for dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate is CCCCCCCCCCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCCCCCCCCCC)=C(c1cccnc1)c1cccnc1.
What is the InChIKey of dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate?
The InChIKey is TZQWKXIYOIUYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N2O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55-49(53)48(47(45-37-35-39-51-43-45)46-38-36-40-52-44-46)50(54)56-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-40,43-44H,3-34,41-42H2,1-2H3.
What are the key properties of dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate?
dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate has a molecular weight of 775.22 g/mol, XLogP of 14.89, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl 2-(dipyridin-3-ylmethylidene)propanedioate is sourced from PubChem (CID 102008253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).