1,3,5,8,12-pentazacyclotetradecane

C9H23N5 — CID 15757242

IUPAC1,3,5,8,12-pentazacyclotetradecane
SMILESC1CNCCNCNCNCCNC1
InChIInChI=1S/C9H23N5/c1-2-10-4-6-12-8-14-9-13-7-5-11-3-1/h10-14H,1-9H2
InChIKeyLOBIZYDPEJEZMW-UHFFFAOYSA-N
MW201.32 g/mol
LogP-1.75
Rot. Bonds

About 1,3,5,8,12-pentazacyclotetradecane

1,3,5,8,12-pentazacyclotetradecane (PubChem CID 15757242) has the molecular formula C9H23N5 and a molecular weight of 201.32 g/mol. Its IUPAC name is 1,3,5,8,12-pentazacyclotetradecane.

Molecular Properties

Compound Name1,3,5,8,12-pentazacyclotetradecane
PubChem CID15757242
Molecular FormulaC9H23N5
Molecular Weight201.32 g/mol
Exact Mass201.20
IUPAC Name1,3,5,8,12-pentazacyclotetradecane
SMILESC1CNCCNCNCNCCNC1
InChIInChI=1S/C9H23N5/c1-2-10-4-6-12-8-14-9-13-7-5-11-3-1/h10-14H,1-9H2
InChIKeyLOBIZYDPEJEZMW-UHFFFAOYSA-N
XLogP-1.75
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,8,12-pentazacyclotetradecane?
The IUPAC name of 1,3,5,8,12-pentazacyclotetradecane (CID 15757242) is 1,3,5,8,12-pentazacyclotetradecane.
What is the SMILES notation for 1,3,5,8,12-pentazacyclotetradecane?
The canonical SMILES for 1,3,5,8,12-pentazacyclotetradecane is C1CNCCNCNCNCCNC1.
What is the InChIKey of 1,3,5,8,12-pentazacyclotetradecane?
The InChIKey is LOBIZYDPEJEZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23N5/c1-2-10-4-6-12-8-14-9-13-7-5-11-3-1/h10-14H,1-9H2.
What are the key properties of 1,3,5,8,12-pentazacyclotetradecane?
1,3,5,8,12-pentazacyclotetradecane has a molecular weight of 201.32 g/mol, XLogP of -1.75, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,8,12-pentazacyclotetradecane is sourced from PubChem (CID 15757242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).