1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

C32H64N8 — CID 118551575

IUPAC1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESC1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1
InChIInChI=1S/C32H64N8/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31/h29-36H,1-28H2
InChIKeyKERIRIMPEVIEHK-UHFFFAOYSA-N
MW560.92 g/mol
LogP1.78
Rot. Bonds8

About 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane

1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 118551575) has the molecular formula C32H64N8 and a molecular weight of 560.92 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID118551575
Molecular FormulaC32H64N8
Molecular Weight560.92 g/mol
Exact Mass560.53
IUPAC Name1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESC1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1
InChIInChI=1S/C32H64N8/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31/h29-36H,1-28H2
InChIKeyKERIRIMPEVIEHK-UHFFFAOYSA-N
XLogP1.78
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.92
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 118551575) is 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is C1CCC(CN2CCN(CC3CCCCN3)CCN(CC3CCCCN3)CCN(CC3CCCCN3)CC2)NC1.
What is the InChIKey of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is KERIRIMPEVIEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N8/c1-5-13-33-29(9-1)25-37-17-19-38(26-30-10-2-6-14-34-30)21-23-40(28-32-12-4-8-16-36-32)24-22-39(20-18-37)27-31-11-3-7-15-35-31/h29-36H,1-28H2.
What are the key properties of 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 560.92 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(piperidin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 118551575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).