1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane

C38H76N8 — CID 150280107

IUPAC1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CCC(CCN2CCCN(CCC3CCCCN3)CCN(CCC3CCCCN3)CCCN(CCC3CCCCN3)CC2)NC1
InChIInChI=1S/C38H76N8/c1-5-19-39-35(11-1)15-27-43-23-9-24-45(29-17-37-13-3-7-21-41-37)33-34-46(30-18-38-14-4-8-22-42-38)26-10-25-44(32-31-43)28-16-36-12-2-6-20-40-36/h35-42H,1-34H2
InChIKeyGFJZNBPSSAXYNH-UHFFFAOYSA-N
MW645.08 g/mol
LogP4.12
Rot. Bonds12

About 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane

1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 150280107) has the molecular formula C38H76N8 and a molecular weight of 645.08 g/mol. Its IUPAC name is 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID150280107
Molecular FormulaC38H76N8
Molecular Weight645.08 g/mol
Exact Mass644.62
IUPAC Name1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESC1CCC(CCN2CCCN(CCC3CCCCN3)CCN(CCC3CCCCN3)CCCN(CCC3CCCCN3)CC2)NC1
InChIInChI=1S/C38H76N8/c1-5-19-39-35(11-1)15-27-43-23-9-24-45(29-17-37-13-3-7-21-41-37)33-34-46(30-18-38-14-4-8-22-42-38)26-10-25-44(32-31-43)28-16-36-12-2-6-20-40-36/h35-42H,1-34H2
InChIKeyGFJZNBPSSAXYNH-UHFFFAOYSA-N
XLogP4.12
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.08
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane (CID 150280107) is 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane is C1CCC(CCN2CCCN(CCC3CCCCN3)CCN(CCC3CCCCN3)CCCN(CCC3CCCCN3)CC2)NC1.
What is the InChIKey of 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is GFJZNBPSSAXYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76N8/c1-5-19-39-35(11-1)15-27-43-23-9-24-45(29-17-37-13-3-7-21-41-37)33-34-46(30-18-38-14-4-8-22-42-38)26-10-25-44(32-31-43)28-16-36-12-2-6-20-40-36/h35-42H,1-34H2.
What are the key properties of 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane?
1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 645.08 g/mol, XLogP of 4.12, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis(2-piperidin-2-ylethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 150280107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).