N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

C51H57N9 — CID 15846287

About N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 15846287) has the molecular formula C51H57N9 and a molecular weight of 796.08 g/mol. Its IUPAC name is N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

• Compound Name: N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
• PubChem CID: 15846287
• Molecular Formula: C51H57N9
• Molecular Weight: 796.08 g/mol
• Exact Mass: 795.47
• IUPAC Name: N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
• SMILES: CCc1c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c1CN(Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C51H57N9/c1-4-46-49(37-58(31-40-19-7-13-25-52-40)32-41-20-8-14-26-53-41)47(5-2)51(39-60(35-44-23-11-17-29-56-44)36-45-24-12-18-30-57-45)48(6-3)50(46)38-59(33-42-21-9-15-27-54-42)34-43-22-10-16-28-55-43/h7-30H,4-6,31-39H2,1-3H3
• InChIKey: LBPKXNISKCOOSX-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 87.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.08
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The IUPAC name of N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (CID 15846287) is N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

What is the SMILES notation for N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The canonical SMILES for N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is CCc1c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c(CN(Cc2ccccn2)Cc2ccccn2)c(CC)c1CN(Cc1ccccn1)Cc1ccccn1.

What is the InChIKey of N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

The InChIKey is LBPKXNISKCOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N9/c1-4-46-49(37-58(31-40-19-7-13-25-52-40)32-41-20-8-14-26-53-41)47(5-2)51(39-60(35-44-23-11-17-29-56-44)36-45-24-12-18-30-57-45)48(6-3)50(46)38-59(33-42-21-9-15-27-54-42)34-43-22-10-16-28-55-43/h7-30H,4-6,31-39H2,1-3H3.

What are the key properties of N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?

N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 796.08 g/mol, XLogP of 9.35, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 15846287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).