1,4,7,10,13-pentazacyclohexadecane-14,16-dione

C11H23N5O2 — CID 15303328

IUPAC1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESO=C1CC(=O)NCCNCCNCCNCCN1
InChIInChI=1S/C11H23N5O2/c17-10-9-11(18)16-8-6-14-4-2-12-1-3-13-5-7-15-10/h12-14H,1-9H2,(H,15,17)(H,16,18)
InChIKeyKYONOTLNZSEOOM-UHFFFAOYSA-N
MW257.34 g/mol
LogP-2.61
Rot. Bonds

About 1,4,7,10,13-pentazacyclohexadecane-14,16-dione

1,4,7,10,13-pentazacyclohexadecane-14,16-dione (PubChem CID 15303328) has the molecular formula C11H23N5O2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 1,4,7,10,13-pentazacyclohexadecane-14,16-dione.

Molecular Properties

Compound Name1,4,7,10,13-pentazacyclohexadecane-14,16-dione
PubChem CID15303328
Molecular FormulaC11H23N5O2
Molecular Weight257.34 g/mol
Exact Mass257.19
IUPAC Name1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESO=C1CC(=O)NCCNCCNCCNCCN1
InChIInChI=1S/C11H23N5O2/c17-10-9-11(18)16-8-6-14-4-2-12-1-3-13-5-7-15-10/h12-14H,1-9H2,(H,15,17)(H,16,18)
InChIKeyKYONOTLNZSEOOM-UHFFFAOYSA-N
XLogP-2.61
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The IUPAC name of 1,4,7,10,13-pentazacyclohexadecane-14,16-dione (CID 15303328) is 1,4,7,10,13-pentazacyclohexadecane-14,16-dione.
What is the SMILES notation for 1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The canonical SMILES for 1,4,7,10,13-pentazacyclohexadecane-14,16-dione is O=C1CC(=O)NCCNCCNCCNCCN1.
What is the InChIKey of 1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The InChIKey is KYONOTLNZSEOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5O2/c17-10-9-11(18)16-8-6-14-4-2-12-1-3-13-5-7-15-10/h12-14H,1-9H2,(H,15,17)(H,16,18).
What are the key properties of 1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
1,4,7,10,13-pentazacyclohexadecane-14,16-dione has a molecular weight of 257.34 g/mol, XLogP of -2.61, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13-pentazacyclohexadecane-14,16-dione is sourced from PubChem (CID 15303328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).