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

C12H28N4O2 — CID 12979032

IUPAC1,10-dioxa-4,7,13,16-tetrazacyclooctadecane
SMILESC1CNCCOCCNCCNCCOCCN1
InChIInChI=1S/C12H28N4O2/c1-2-14-6-10-18-12-8-16-4-3-15-7-11-17-9-5-13-1/h13-16H,1-12H2
InChIKeyXZJKDJCMVGJUCK-UHFFFAOYSA-N
MW260.38 g/mol
LogP-1.61
Rot. Bonds

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

1,10-dioxa-4,7,13,16-tetrazacyclooctadecane (PubChem CID 12979032) has the molecular formula C12H28N4O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane.

Molecular Properties

Compound Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane
PubChem CID12979032
Molecular FormulaC12H28N4O2
Molecular Weight260.38 g/mol
Exact Mass260.22
IUPAC Name1,10-dioxa-4,7,13,16-tetrazacyclooctadecane
SMILESC1CNCCOCCNCCNCCOCCN1
InChIInChI=1S/C12H28N4O2/c1-2-14-6-10-18-12-8-16-4-3-15-7-11-17-9-5-13-1/h13-16H,1-12H2
InChIKeyXZJKDJCMVGJUCK-UHFFFAOYSA-N
XLogP-1.61
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane?
The IUPAC name of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane (CID 12979032) is 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane.
What is the SMILES notation for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane?
The canonical SMILES for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane is C1CNCCOCCNCCNCCOCCN1.
What is the InChIKey of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane?
The InChIKey is XZJKDJCMVGJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O2/c1-2-14-6-10-18-12-8-16-4-3-15-7-11-17-9-5-13-1/h13-16H,1-12H2.
What are the key properties of 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane?
1,10-dioxa-4,7,13,16-tetrazacyclooctadecane has a molecular weight of 260.38 g/mol, XLogP of -1.61, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dioxa-4,7,13,16-tetrazacyclooctadecane is sourced from PubChem (CID 12979032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).