3,3-dioctadecyl-azacycloundecane-2,11-dione

C46H89NO2 — CID 54119776

IUPAC3,3-dioctadecyl-azacycloundecane-2,11-dione
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)NC1=O
InChIInChI=1S/C46H89NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-46(43-39-35-31-32-36-40-44(48)47-45(46)49)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3,(H,47,48,49)
InChIKeyNMVDQBZTSSJWSM-UHFFFAOYSA-N
MW688.22 g/mol
LogP15.66
Rot. Bonds34

About 3,3-dioctadecyl-azacycloundecane-2,11-dione

3,3-dioctadecyl-azacycloundecane-2,11-dione (PubChem CID 54119776) has the molecular formula C46H89NO2 and a molecular weight of 688.22 g/mol. Its IUPAC name is 3,3-dioctadecyl-azacycloundecane-2,11-dione.

Molecular Properties

Compound Name3,3-dioctadecyl-azacycloundecane-2,11-dione
PubChem CID54119776
Molecular FormulaC46H89NO2
Molecular Weight688.22 g/mol
Exact Mass687.69
IUPAC Name3,3-dioctadecyl-azacycloundecane-2,11-dione
SMILESCCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)NC1=O
InChIInChI=1S/C46H89NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-46(43-39-35-31-32-36-40-44(48)47-45(46)49)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3,(H,47,48,49)
InChIKeyNMVDQBZTSSJWSM-UHFFFAOYSA-N
XLogP15.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.22
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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cyclopentanone;heptane
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CID 65395030
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Frequently Asked Questions

What is the IUPAC name of 3,3-dioctadecyl-azacycloundecane-2,11-dione?
The IUPAC name of 3,3-dioctadecyl-azacycloundecane-2,11-dione (CID 54119776) is 3,3-dioctadecyl-azacycloundecane-2,11-dione.
What is the SMILES notation for 3,3-dioctadecyl-azacycloundecane-2,11-dione?
The canonical SMILES for 3,3-dioctadecyl-azacycloundecane-2,11-dione is CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)NC1=O.
What is the InChIKey of 3,3-dioctadecyl-azacycloundecane-2,11-dione?
The InChIKey is NMVDQBZTSSJWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-46(43-39-35-31-32-36-40-44(48)47-45(46)49)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3,(H,47,48,49).
What are the key properties of 3,3-dioctadecyl-azacycloundecane-2,11-dione?
3,3-dioctadecyl-azacycloundecane-2,11-dione has a molecular weight of 688.22 g/mol, XLogP of 15.66, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioctadecyl-azacycloundecane-2,11-dione is sourced from PubChem (CID 54119776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).