2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane

C21H47N7 — CID 139317995

IUPAC2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane
SMILESC1CNCCCNCCC(C2CCNCCCNCCCN2)NCCCNC1
InChIInChI=1S/C21H47N7/c1-8-22-10-2-12-25-18-6-20(27-16-4-14-23-9-1)21-7-19-26-13-3-11-24-15-5-17-28-21/h20-28H,1-19H2
InChIKeyGGIZCRGQRTYIQR-UHFFFAOYSA-N
MW397.66 g/mol
LogP-0.39
Rot. Bonds1

About 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane

2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane (PubChem CID 139317995) has the molecular formula C21H47N7 and a molecular weight of 397.66 g/mol. Its IUPAC name is 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane.

Molecular Properties

Compound Name2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane
PubChem CID139317995
Molecular FormulaC21H47N7
Molecular Weight397.66 g/mol
Exact Mass397.39
IUPAC Name2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane
SMILESC1CNCCCNCCC(C2CCNCCCNCCCN2)NCCCNC1
InChIInChI=1S/C21H47N7/c1-8-22-10-2-12-25-18-6-20(27-16-4-14-23-9-1)21-7-19-26-13-3-11-24-15-5-17-28-21/h20-28H,1-19H2
InChIKeyGGIZCRGQRTYIQR-UHFFFAOYSA-N
XLogP-0.39
TPSA84.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.66
LogP ≤ 5-0.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane?
The IUPAC name of 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane (CID 139317995) is 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane.
What is the SMILES notation for 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane?
The canonical SMILES for 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane is C1CNCCCNCCC(C2CCNCCCNCCCN2)NCCCNC1.
What is the InChIKey of 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane?
The InChIKey is GGIZCRGQRTYIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H47N7/c1-8-22-10-2-12-25-18-6-20(27-16-4-14-23-9-1)21-7-19-26-13-3-11-24-15-5-17-28-21/h20-28H,1-19H2.
What are the key properties of 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane?
2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane has a molecular weight of 397.66 g/mol, XLogP of -0.39, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,9-triazacyclododec-2-yl)-1,5,9,13-tetrazacyclohexadecane is sourced from PubChem (CID 139317995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).