8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one

C28H58N4O — CID 5315524

IUPAC8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h27,29-31H,2-26H2,1H3,(H,32,33)
InChIKeyNKUXWPLJVSOWSO-UHFFFAOYSA-N
MW466.80 g/mol
LogP5.69
Rot. Bonds14

About 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one

8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 5315524) has the molecular formula C28H58N4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID5315524
Molecular FormulaC28H58N4O
Molecular Weight466.80 g/mol
Exact Mass466.46
IUPAC Name8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h27,29-31H,2-26H2,1H3,(H,32,33)
InChIKeyNKUXWPLJVSOWSO-UHFFFAOYSA-N
XLogP5.69
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 5315524) is 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1.
What is the InChIKey of 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is NKUXWPLJVSOWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h27,29-31H,2-26H2,1H3,(H,32,33).
What are the key properties of 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 466.80 g/mol, XLogP of 5.69, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pentadecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 5315524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).