1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione

C52H99NO2 — CID 20565282

IUPAC1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione
SMILESC=CCCCCCCCCCCCCCCN1C(=O)CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCC1=O
InChIInChI=1S/C52H99NO2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-49-53-51(54)47-41-37-33-29-25-21-19-18-20-24-28-32-36-40-45-50(46-43-48-52(53)55)44-39-35-31-27-23-16-14-12-10-8-6-4-2/h3,50H,1,4-49H2,2H3
InChIKeyCGUFOTWPWXGUCS-UHFFFAOYSA-N
MW770.37 g/mol
LogP17.73
Rot. Bonds28

About 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione

1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione (PubChem CID 20565282) has the molecular formula C52H99NO2 and a molecular weight of 770.37 g/mol. Its IUPAC name is 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione.

Molecular Properties

Compound Name1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione
PubChem CID20565282
Molecular FormulaC52H99NO2
Molecular Weight770.37 g/mol
Exact Mass769.77
IUPAC Name1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione
SMILESC=CCCCCCCCCCCCCCCN1C(=O)CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCC1=O
InChIInChI=1S/C52H99NO2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-49-53-51(54)47-41-37-33-29-25-21-19-18-20-24-28-32-36-40-45-50(46-43-48-52(53)55)44-39-35-31-27-23-16-14-12-10-8-6-4-2/h3,50H,1,4-49H2,2H3
InChIKeyCGUFOTWPWXGUCS-UHFFFAOYSA-N
XLogP17.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.37
LogP ≤ 517.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione?
The IUPAC name of 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione (CID 20565282) is 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione.
What is the SMILES notation for 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione?
The canonical SMILES for 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione is C=CCCCCCCCCCCCCCCN1C(=O)CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCC1=O.
What is the InChIKey of 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione?
The InChIKey is CGUFOTWPWXGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99NO2/c1-3-5-7-9-11-13-15-17-22-26-30-34-38-42-49-53-51(54)47-41-37-33-29-25-21-19-18-20-24-28-32-36-40-45-50(46-43-48-52(53)55)44-39-35-31-27-23-16-14-12-10-8-6-4-2/h3,50H,1,4-49H2,2H3.
What are the key properties of 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione?
1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione has a molecular weight of 770.37 g/mol, XLogP of 17.73, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadec-15-enyl-6-tetradecyl-azacyclotricosane-2,23-dione is sourced from PubChem (CID 20565282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).