ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

C16H31N5 — CID 171786933

IUPACethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESCC.c1ccc(CN2CCNCCNCCNCC2)nc1
InChIInChI=1S/C14H25N5.C2H6/c1-2-4-18-14(3-1)13-19-11-9-16-7-5-15-6-8-17-10-12-19;1-2/h1-4,15-17H,5-13H2;1-2H3
InChIKeyLZFIKTFVZVIISF-UHFFFAOYSA-N
MW293.46 g/mol
LogP0.69
Rot. Bonds2

About ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 171786933) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Nameethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID171786933
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Nameethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESCC.c1ccc(CN2CCNCCNCCNCC2)nc1
InChIInChI=1S/C14H25N5.C2H6/c1-2-4-18-14(3-1)13-19-11-9-16-7-5-15-6-8-17-10-12-19;1-2/h1-4,15-17H,5-13H2;1-2H3
InChIKeyLZFIKTFVZVIISF-UHFFFAOYSA-N
XLogP0.69
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 171786933) is ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is CC.c1ccc(CN2CCNCCNCCNCC2)nc1.
What is the InChIKey of ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is LZFIKTFVZVIISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5.C2H6/c1-2-4-18-14(3-1)13-19-11-9-16-7-5-15-6-8-17-10-12-19;1-2/h1-4,15-17H,5-13H2;1-2H3.
What are the key properties of ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 293.46 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 171786933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).