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

C32H40N8 — CID 15377250

IUPAC1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/C32H40N8/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/h1-16H,17-28H2
InChIKeyNVFSHTYUVXEYKP-UHFFFAOYSA-N
MW536.73 g/mol
LogP3.59
Rot. Bonds8

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

1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (PubChem CID 15377250) has the molecular formula C32H40N8 and a molecular weight of 536.73 g/mol. Its IUPAC name is 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
PubChem CID15377250
Molecular FormulaC32H40N8
Molecular Weight536.73 g/mol
Exact Mass536.34
IUPAC Name1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
SMILESc1ccc(CN2CCN(Cc3ccccn3)CCN(Cc3ccccn3)CCN(Cc3ccccn3)CC2)nc1
InChIInChI=1S/C32H40N8/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/h1-16H,17-28H2
InChIKeyNVFSHTYUVXEYKP-UHFFFAOYSA-N
XLogP3.59
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane (CID 15377250) is 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4,7,10-tetrakis(pyridin-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(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
The InChIKey is NVFSHTYUVXEYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8/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/h1-16H,17-28H2.
What are the key properties of 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane?
1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane has a molecular weight of 536.73 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetrakis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 15377250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).