4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C34H38N7O+ — CID 123473084

About 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 123473084) has the molecular formula C34H38N7O+ and a molecular weight of 560.73 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• PubChem CID: 123473084
• Molecular Formula: C34H38N7O+
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.31
• IUPAC Name: 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• SMILES: C[n+]1ccccc1CN(Cc1ccccn1)Cc1cc(CN)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
• InChI: InChI=1S/C34H37N7O/c1-39-17-9-5-13-33(39)26-41(25-32-12-4-8-16-38-32)22-29-19-27(20-35)18-28(34(29)42)21-40(23-30-10-2-6-14-36-30)24-31-11-3-7-15-37-31/h2-19H,20-26,35H2,1H3/p+1
• InChIKey: HWGUFLNWHUUJFG-UHFFFAOYSA-O
• XLogP: 4.27
• TPSA: 95.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The IUPAC name of 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 123473084) is 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

What is the SMILES notation for 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The canonical SMILES for 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is C[n+]1ccccc1CN(Cc1ccccn1)Cc1cc(CN)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O.

What is the InChIKey of 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The InChIKey is HWGUFLNWHUUJFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N7O/c1-39-17-9-5-13-33(39)26-41(25-32-12-4-8-16-38-32)22-29-19-27(20-35)18-28(34(29)42)21-40(23-30-10-2-6-14-36-30)24-31-11-3-7-15-37-31/h2-19H,20-26,35H2,1H3/p+1.

What are the key properties of 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 560.73 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(1-methylpyridin-1-ium-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 123473084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).