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

C26H54N4O — CID 5315523

IUPAC8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31)
InChIKeyBIJLNPCGAYTFAD-UHFFFAOYSA-N
MW438.75 g/mol
LogP4.91
Rot. Bonds12

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

8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 5315523) has the molecular formula C26H54N4O and a molecular weight of 438.75 g/mol. Its IUPAC name is 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID5315523
Molecular FormulaC26H54N4O
Molecular Weight438.75 g/mol
Exact Mass438.43
IUPAC Name8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31)
InChIKeyBIJLNPCGAYTFAD-UHFFFAOYSA-N
XLogP4.91
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 54.91
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-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one (CID 5315523) is 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is CCCCCCCCCCCCCC1CC(=O)NCCCNCCCCNCCCN1.
What is the InChIKey of 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is BIJLNPCGAYTFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N4O/c1-2-3-4-5-6-7-8-9-10-11-12-17-25-24-26(31)30-23-16-21-28-19-14-13-18-27-20-15-22-29-25/h25,27-29H,2-24H2,1H3,(H,30,31).
What are the key properties of 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one?
8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 438.75 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 5315523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).