1,4,10,13-tetrazacyclooctadecane-7,16-dione

C14H28N4O2 — CID 156838374

IUPAC1,4,10,13-tetrazacyclooctadecane-7,16-dione
SMILESO=C1CCNCCNCCC(=O)CCNCCNCC1
InChIInChI=1S/C14H28N4O2/c19-13-1-5-15-9-10-17-7-3-14(20)4-8-18-12-11-16-6-2-13/h15-18H,1-12H2
InChIKeyAOQAWFLOJFQJED-UHFFFAOYSA-N
MW284.40 g/mol
LogP-0.94
Rot. Bonds

About 1,4,10,13-tetrazacyclooctadecane-7,16-dione

1,4,10,13-tetrazacyclooctadecane-7,16-dione (PubChem CID 156838374) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1,4,10,13-tetrazacyclooctadecane-7,16-dione.

Molecular Properties

Compound Name1,4,10,13-tetrazacyclooctadecane-7,16-dione
PubChem CID156838374
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Name1,4,10,13-tetrazacyclooctadecane-7,16-dione
SMILESO=C1CCNCCNCCC(=O)CCNCCNCC1
InChIInChI=1S/C14H28N4O2/c19-13-1-5-15-9-10-17-7-3-14(20)4-8-18-12-11-16-6-2-13/h15-18H,1-12H2
InChIKeyAOQAWFLOJFQJED-UHFFFAOYSA-N
XLogP-0.94
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetrazacyclooctadecane-7,16-dione?
The IUPAC name of 1,4,10,13-tetrazacyclooctadecane-7,16-dione (CID 156838374) is 1,4,10,13-tetrazacyclooctadecane-7,16-dione.
What is the SMILES notation for 1,4,10,13-tetrazacyclooctadecane-7,16-dione?
The canonical SMILES for 1,4,10,13-tetrazacyclooctadecane-7,16-dione is O=C1CCNCCNCCC(=O)CCNCCNCC1.
What is the InChIKey of 1,4,10,13-tetrazacyclooctadecane-7,16-dione?
The InChIKey is AOQAWFLOJFQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2/c19-13-1-5-15-9-10-17-7-3-14(20)4-8-18-12-11-16-6-2-13/h15-18H,1-12H2.
What are the key properties of 1,4,10,13-tetrazacyclooctadecane-7,16-dione?
1,4,10,13-tetrazacyclooctadecane-7,16-dione has a molecular weight of 284.40 g/mol, XLogP of -0.94, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetrazacyclooctadecane-7,16-dione is sourced from PubChem (CID 156838374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).