pyridin-3-ylmethyl hexatetracontanoate

C52H97NO2 — CID 102180878

IUPACpyridin-3-ylmethyl hexatetracontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C52H97NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-52(54)55-50-51-46-45-48-53-49-51/h45-46,48-49H,2-44,47,50H2,1H3
InChIKeyBQTSUUIKFVSGDA-UHFFFAOYSA-N
MW768.35 g/mol
LogP18.31
Rot. Bonds46

About pyridin-3-ylmethyl hexatetracontanoate

pyridin-3-ylmethyl hexatetracontanoate (PubChem CID 102180878) has the molecular formula C52H97NO2 and a molecular weight of 768.35 g/mol. Its IUPAC name is pyridin-3-ylmethyl hexatetracontanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl hexatetracontanoate
PubChem CID102180878
Molecular FormulaC52H97NO2
Molecular Weight768.35 g/mol
Exact Mass767.75
IUPAC Namepyridin-3-ylmethyl hexatetracontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C52H97NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-52(54)55-50-51-46-45-48-53-49-51/h45-46,48-49H,2-44,47,50H2,1H3
InChIKeyBQTSUUIKFVSGDA-UHFFFAOYSA-N
XLogP18.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.35
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
3-butylpyridine;ethyl dodecanoate;hydrobromide
CID 175058643
pyridin-3-ylmethyl dec-9-enoate
CID 91700049

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl hexatetracontanoate?
The IUPAC name of pyridin-3-ylmethyl hexatetracontanoate (CID 102180878) is pyridin-3-ylmethyl hexatetracontanoate.
What is the SMILES notation for pyridin-3-ylmethyl hexatetracontanoate?
The canonical SMILES for pyridin-3-ylmethyl hexatetracontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl hexatetracontanoate?
The InChIKey is BQTSUUIKFVSGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H97NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-52(54)55-50-51-46-45-48-53-49-51/h45-46,48-49H,2-44,47,50H2,1H3.
What are the key properties of pyridin-3-ylmethyl hexatetracontanoate?
pyridin-3-ylmethyl hexatetracontanoate has a molecular weight of 768.35 g/mol, XLogP of 18.31, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl hexatetracontanoate is sourced from PubChem (CID 102180878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).