1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione

C28H53NO2S — CID 21260045

IUPAC1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C28H53NO2S/c1-3-5-6-7-10-13-16-21-26(4-2)32-25-20-15-12-9-8-11-14-19-24-29-27(30)22-17-18-23-28(29)31/h26H,3-25H2,1-2H3
InChIKeyMLPDMKXIQGFHLN-UHFFFAOYSA-N
MW467.80 g/mol
LogP8.69
Rot. Bonds21

About 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione

1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione (PubChem CID 21260045) has the molecular formula C28H53NO2S and a molecular weight of 467.80 g/mol. Its IUPAC name is 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione.

Molecular Properties

Compound Name1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
PubChem CID21260045
Molecular FormulaC28H53NO2S
Molecular Weight467.80 g/mol
Exact Mass467.38
IUPAC Name1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione
SMILESCCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCCCC1=O
InChIInChI=1S/C28H53NO2S/c1-3-5-6-7-10-13-16-21-26(4-2)32-25-20-15-12-9-8-11-14-19-24-29-27(30)22-17-18-23-28(29)31/h26H,3-25H2,1-2H3
InChIKeyMLPDMKXIQGFHLN-UHFFFAOYSA-N
XLogP8.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione?
The IUPAC name of 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione (CID 21260045) is 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione.
What is the SMILES notation for 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione?
The canonical SMILES for 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione is CCCCCCCCCC(CC)SCCCCCCCCCCN1C(=O)CCCCC1=O.
What is the InChIKey of 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione?
The InChIKey is MLPDMKXIQGFHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO2S/c1-3-5-6-7-10-13-16-21-26(4-2)32-25-20-15-12-9-8-11-14-19-24-29-27(30)22-17-18-23-28(29)31/h26H,3-25H2,1-2H3.
What are the key properties of 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione?
1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione has a molecular weight of 467.80 g/mol, XLogP of 8.69, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(10-dodecan-3-ylsulfanyldecyl)azepane-2,7-dione is sourced from PubChem (CID 21260045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).