1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

C36H34N8 — CID 11734560

IUPAC1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)n2)nc1
InChIInChI=1S/C36H34N8/c1-5-19-37-29(11-1)23-43(24-30-12-2-6-20-38-30)27-33-15-9-17-35(41-33)36-18-10-16-34(42-36)28-44(25-31-13-3-7-21-39-31)26-32-14-4-8-22-40-32/h1-22H,23-28H2
InChIKeyUQYTZDJPNJYZLM-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.13
Rot. Bonds13

About 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine

1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (PubChem CID 11734560) has the molecular formula C36H34N8 and a molecular weight of 578.72 g/mol. Its IUPAC name is 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
PubChem CID11734560
Molecular FormulaC36H34N8
Molecular Weight578.72 g/mol
Exact Mass578.29
IUPAC Name1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
SMILESc1ccc(CN(Cc2ccccn2)Cc2cccc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)n2)nc1
InChIInChI=1S/C36H34N8/c1-5-19-37-29(11-1)23-43(24-30-12-2-6-20-38-30)27-33-15-9-17-35(41-33)36-18-10-16-34(42-36)28-44(25-31-13-3-7-21-39-31)26-32-14-4-8-22-40-32/h1-22H,23-28H2
InChIKeyUQYTZDJPNJYZLM-UHFFFAOYSA-N
XLogP6.13
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine (CID 11734560) is 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is c1ccc(CN(Cc2ccccn2)Cc2cccc(-c3cccc(CN(Cc4ccccn4)Cc4ccccn4)n3)n2)nc1.
What is the InChIKey of 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
The InChIKey is UQYTZDJPNJYZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N8/c1-5-19-37-29(11-1)23-43(24-30-12-2-6-20-38-30)27-33-15-9-17-35(41-33)36-18-10-16-34(42-36)28-44(25-31-13-3-7-21-39-31)26-32-14-4-8-22-40-32/h1-22H,23-28H2.
What are the key properties of 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine?
1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine has a molecular weight of 578.72 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-N,N-bis(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 11734560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).