1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one

C25H48N2O2 — CID 4155089

IUPAC1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1CCCN(C(=O)CCCCCCCCC)CC1
InChIInChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-15-18-24(28)26-20-17-21-27(23-22-26)25(29)19-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyPMXKGIJZMHJHJV-UHFFFAOYSA-N
MW408.67 g/mol
LogP6.33
Rot. Bonds16

About 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one

1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one (PubChem CID 4155089) has the molecular formula C25H48N2O2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one.

Molecular Properties

Compound Name1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
PubChem CID4155089
Molecular FormulaC25H48N2O2
Molecular Weight408.67 g/mol
Exact Mass408.37
IUPAC Name1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
SMILESCCCCCCCCCC(=O)N1CCCN(C(=O)CCCCCCCCC)CC1
InChIInChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-15-18-24(28)26-20-17-21-27(23-22-26)25(29)19-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChIKeyPMXKGIJZMHJHJV-UHFFFAOYSA-N
XLogP6.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one?
The IUPAC name of 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one (CID 4155089) is 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one.
What is the SMILES notation for 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one?
The canonical SMILES for 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one is CCCCCCCCCC(=O)N1CCCN(C(=O)CCCCCCCCC)CC1.
What is the InChIKey of 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one?
The InChIKey is PMXKGIJZMHJHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O2/c1-3-5-7-9-11-13-15-18-24(28)26-20-17-21-27(23-22-26)25(29)19-16-14-12-10-8-6-4-2/h3-23H2,1-2H3.
What are the key properties of 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one?
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one has a molecular weight of 408.67 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one is sourced from PubChem (CID 4155089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).