1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone

C12H20N4O4 — CID 54352546

IUPAC1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
SMILESO=C1CCNC(=O)CCNC(=O)CCNC(=O)CCN1
InChIInChI=1S/C12H20N4O4/c17-9-1-5-13-10(18)3-7-15-12(20)4-8-16-11(19)2-6-14-9/h1-8H2,(H,13,18)(H,14,17)(H,15,20)(H,16,19)
InChIKeyUGUHFTNIDUUOAN-UHFFFAOYSA-N
MW284.32 g/mol
LogP-1.97
Rot. Bonds

About 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone

1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone (PubChem CID 54352546) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone.

Molecular Properties

Compound Name1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
PubChem CID54352546
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
SMILESO=C1CCNC(=O)CCNC(=O)CCNC(=O)CCN1
InChIInChI=1S/C12H20N4O4/c17-9-1-5-13-10(18)3-7-15-12(20)4-8-16-11(19)2-6-14-9/h1-8H2,(H,13,18)(H,14,17)(H,15,20)(H,16,19)
InChIKeyUGUHFTNIDUUOAN-UHFFFAOYSA-N
XLogP-1.97
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The IUPAC name of 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone (CID 54352546) is 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone.
What is the SMILES notation for 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The canonical SMILES for 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone is O=C1CCNC(=O)CCNC(=O)CCNC(=O)CCN1.
What is the InChIKey of 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
The InChIKey is UGUHFTNIDUUOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c17-9-1-5-13-10(18)3-7-15-12(20)4-8-16-11(19)2-6-14-9/h1-8H2,(H,13,18)(H,14,17)(H,15,20)(H,16,19).
What are the key properties of 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone?
1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone has a molecular weight of 284.32 g/mol, XLogP of -1.97, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone is sourced from PubChem (CID 54352546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).