5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane

C13H28N4O — CID 69406753

IUPAC5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane
SMILESC=CC(OC)C1CNCCNCCCNCCN1
InChIInChI=1S/C13H28N4O/c1-3-13(18-2)12-11-16-8-7-14-5-4-6-15-9-10-17-12/h3,12-17H,1,4-11H2,2H3
InChIKeyMPUHIEFETGTRAZ-UHFFFAOYSA-N
MW256.39 g/mol
LogP-0.68
Rot. Bonds3

About 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane

5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane (PubChem CID 69406753) has the molecular formula C13H28N4O and a molecular weight of 256.39 g/mol. Its IUPAC name is 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane.

Molecular Properties

Compound Name5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane
PubChem CID69406753
Molecular FormulaC13H28N4O
Molecular Weight256.39 g/mol
Exact Mass256.23
IUPAC Name5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane
SMILESC=CC(OC)C1CNCCNCCCNCCN1
InChIInChI=1S/C13H28N4O/c1-3-13(18-2)12-11-16-8-7-14-5-4-6-15-9-10-17-12/h3,12-17H,1,4-11H2,2H3
InChIKeyMPUHIEFETGTRAZ-UHFFFAOYSA-N
XLogP-0.68
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane?
The IUPAC name of 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane (CID 69406753) is 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane.
What is the SMILES notation for 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane?
The canonical SMILES for 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane is C=CC(OC)C1CNCCNCCCNCCN1.
What is the InChIKey of 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane?
The InChIKey is MPUHIEFETGTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O/c1-3-13(18-2)12-11-16-8-7-14-5-4-6-15-9-10-17-12/h3,12-17H,1,4-11H2,2H3.
What are the key properties of 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane?
5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane has a molecular weight of 256.39 g/mol, XLogP of -0.68, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyprop-2-enyl)-1,4,7,10-tetrazacyclotridecane is sourced from PubChem (CID 69406753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).