N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine

C34H38N4 — CID 102025774

About N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine

N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 102025774) has the molecular formula C34H38N4 and a molecular weight of 502.71 g/mol. Its IUPAC name is N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 102025774
• Molecular Formula: C34H38N4
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.31
• IUPAC Name: N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine
• SMILES: c1ccc2c(CNCCNCc3ccc(CNCCNCc4cccc5ccccc45)cc3)cccc2c1
• InChI: InChI=1S/C34H38N4/c1-3-13-33-29(7-1)9-5-11-31(33)25-37-21-19-35-23-27-15-17-28(18-16-27)24-36-20-22-38-26-32-12-6-10-30-8-2-4-14-34(30)32/h1-18,35-38H,19-26H2
• InChIKey: KGPXLPUUIDJEGJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 48.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine (CID 102025774) is N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine is c1ccc2c(CNCCNCc3ccc(CNCCNCc4cccc5ccccc45)cc3)cccc2c1.

What is the InChIKey of N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

The InChIKey is KGPXLPUUIDJEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4/c1-3-13-33-29(7-1)9-5-11-31(33)25-37-21-19-35-23-27-15-17-28(18-16-27)24-36-20-22-38-26-32-12-6-10-30-8-2-4-14-34(30)32/h1-18,35-38H,19-26H2.

What are the key properties of N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine?

N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 502.71 g/mol, XLogP of 5.75, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(naphthalen-1-ylmethyl)-N-[[4-[[2-(naphthalen-1-ylmethylamino)ethylamino]methyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 102025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).