2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane

C23H52N10 — CID 126552740

IUPAC2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane
SMILESC1CNC(C2CNCCNCCNCCN2)CCNCCC(C2CNCCNCCN2)NC1
InChIInChI=1S/C23H52N10/c1-4-30-20(22-18-28-12-10-25-8-9-26-14-16-32-22)2-6-24-7-3-21(31-5-1)23-19-29-13-11-27-15-17-33-23/h20-33H,1-19H2
InChIKeyYXWNKUKWHXZEQD-UHFFFAOYSA-N
MW468.74 g/mol
LogP-3.43
Rot. Bonds2

About 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane

2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane (PubChem CID 126552740) has the molecular formula C23H52N10 and a molecular weight of 468.74 g/mol. Its IUPAC name is 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane
PubChem CID126552740
Molecular FormulaC23H52N10
Molecular Weight468.74 g/mol
Exact Mass468.44
IUPAC Name2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane
SMILESC1CNC(C2CNCCNCCNCCN2)CCNCCC(C2CNCCNCCN2)NC1
InChIInChI=1S/C23H52N10/c1-4-30-20(22-18-28-12-10-25-8-9-26-14-16-32-22)2-6-24-7-3-21(31-5-1)23-19-29-13-11-27-15-17-33-23/h20-33H,1-19H2
InChIKeyYXWNKUKWHXZEQD-UHFFFAOYSA-N
XLogP-3.43
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 5-3.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane (CID 126552740) is 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane is C1CNC(C2CNCCNCCNCCN2)CCNCCC(C2CNCCNCCN2)NC1.
What is the InChIKey of 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is YXWNKUKWHXZEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H52N10/c1-4-30-20(22-18-28-12-10-25-8-9-26-14-16-32-22)2-6-24-7-3-21(31-5-1)23-19-29-13-11-27-15-17-33-23/h20-33H,1-19H2.
What are the key properties of 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane?
2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 468.74 g/mol, XLogP of -3.43, 2 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,4,7-triazonan-2-yl)-1,5,9-triazacyclododec-2-yl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 126552740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).