1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone

C14H24N4O4 — CID 10481144

IUPAC1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone
SMILESO=C1CCCC(=O)NCCNC(=O)CCCC(=O)NCCN1
InChIInChI=1S/C14H24N4O4/c19-11-3-1-4-12(20)16-8-10-18-14(22)6-2-5-13(21)17-9-7-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyIKBYDUHVMZESQA-UHFFFAOYSA-N
MW312.37 g/mol
LogP-1.19
Rot. Bonds

About 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone

1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone (PubChem CID 10481144) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone.

Molecular Properties

Compound Name1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone
PubChem CID10481144
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone
SMILESO=C1CCCC(=O)NCCNC(=O)CCCC(=O)NCCN1
InChIInChI=1S/C14H24N4O4/c19-11-3-1-4-12(20)16-8-10-18-14(22)6-2-5-13(21)17-9-7-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyIKBYDUHVMZESQA-UHFFFAOYSA-N
XLogP-1.19
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone?
The IUPAC name of 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone (CID 10481144) is 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone.
What is the SMILES notation for 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone?
The canonical SMILES for 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone is O=C1CCCC(=O)NCCNC(=O)CCCC(=O)NCCN1.
What is the InChIKey of 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone?
The InChIKey is IKBYDUHVMZESQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O4/c19-11-3-1-4-12(20)16-8-10-18-14(22)6-2-5-13(21)17-9-7-15-11/h1-10H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22).
What are the key properties of 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone?
1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone has a molecular weight of 312.37 g/mol, XLogP of -1.19, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,10,13-tetrazacyclooctadecane-5,9,14,18-tetrone is sourced from PubChem (CID 10481144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).