1,4,8,14-tetrazacycloheptadecane

C13H30N4 — CID 101001008

IUPAC1,4,8,14-tetrazacycloheptadecane
SMILESC1CCNCCCNCCNCCCNCC1
InChIInChI=1S/C13H30N4/c1-2-6-14-8-4-10-16-12-13-17-11-5-9-15-7-3-1/h14-17H,1-13H2
InChIKeyPVDWDZXUHCJMAE-UHFFFAOYSA-N
MW242.41 g/mol
LogP0.31
Rot. Bonds

About 1,4,8,14-tetrazacycloheptadecane

1,4,8,14-tetrazacycloheptadecane (PubChem CID 101001008) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 1,4,8,14-tetrazacycloheptadecane.

Molecular Properties

Compound Name1,4,8,14-tetrazacycloheptadecane
PubChem CID101001008
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name1,4,8,14-tetrazacycloheptadecane
SMILESC1CCNCCCNCCNCCCNCC1
InChIInChI=1S/C13H30N4/c1-2-6-14-8-4-10-16-12-13-17-11-5-9-15-7-3-1/h14-17H,1-13H2
InChIKeyPVDWDZXUHCJMAE-UHFFFAOYSA-N
XLogP0.31
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,14-tetrazacycloheptadecane?
The IUPAC name of 1,4,8,14-tetrazacycloheptadecane (CID 101001008) is 1,4,8,14-tetrazacycloheptadecane.
What is the SMILES notation for 1,4,8,14-tetrazacycloheptadecane?
The canonical SMILES for 1,4,8,14-tetrazacycloheptadecane is C1CCNCCCNCCNCCCNCC1.
What is the InChIKey of 1,4,8,14-tetrazacycloheptadecane?
The InChIKey is PVDWDZXUHCJMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-2-6-14-8-4-10-16-12-13-17-11-5-9-15-7-3-1/h14-17H,1-13H2.
What are the key properties of 1,4,8,14-tetrazacycloheptadecane?
1,4,8,14-tetrazacycloheptadecane has a molecular weight of 242.41 g/mol, XLogP of 0.31, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,14-tetrazacycloheptadecane is sourced from PubChem (CID 101001008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).