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

C41H79N5 — CID 70010037

IUPAC1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane
SMILESC1CCN(CCC2CCCC(CCN3CCCCC3)CCN(CCN3CCCCC3)CCCC(CCN3CCCCC3)CC2)CC1
InChIInChI=1S/C41H79N5/c1-5-24-42(25-6-1)33-20-39-15-13-16-41(22-35-44-28-9-3-10-29-44)23-36-46(38-37-45-30-11-4-12-31-45)32-14-17-40(19-18-39)21-34-43-26-7-2-8-27-43/h39-41H,1-38H2
InChIKeyYNYRIUNWPPTUGA-UHFFFAOYSA-N
MW642.12 g/mol
LogP8.39
Rot. Bonds12

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

1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane (PubChem CID 70010037) has the molecular formula C41H79N5 and a molecular weight of 642.12 g/mol. Its IUPAC name is 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane
PubChem CID70010037
Molecular FormulaC41H79N5
Molecular Weight642.12 g/mol
Exact Mass641.63
IUPAC Name1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane
SMILESC1CCN(CCC2CCCC(CCN3CCCCC3)CCN(CCN3CCCCC3)CCCC(CCN3CCCCC3)CC2)CC1
InChIInChI=1S/C41H79N5/c1-5-24-42(25-6-1)33-20-39-15-13-16-41(22-35-44-28-9-3-10-29-44)23-36-46(38-37-45-30-11-4-12-31-45)32-14-17-40(19-18-39)21-34-43-26-7-2-8-27-43/h39-41H,1-38H2
InChIKeyYNYRIUNWPPTUGA-UHFFFAOYSA-N
XLogP8.39
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.12
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane (CID 70010037) is 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane is C1CCN(CCC2CCCC(CCN3CCCCC3)CCN(CCN3CCCCC3)CCCC(CCN3CCCCC3)CC2)CC1.
What is the InChIKey of 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane?
The InChIKey is YNYRIUNWPPTUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79N5/c1-5-24-42(25-6-1)33-20-39-15-13-16-41(22-35-44-28-9-3-10-29-44)23-36-46(38-37-45-30-11-4-12-31-45)32-14-17-40(19-18-39)21-34-43-26-7-2-8-27-43/h39-41H,1-38H2.
What are the key properties of 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane?
1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane has a molecular weight of 642.12 g/mol, XLogP of 8.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis(2-piperidin-1-ylethyl)-azacyclotetradecane is sourced from PubChem (CID 70010037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).