1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine

C34H40N2O6 — CID 101226440

About 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine

1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine (PubChem CID 101226440) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine.

Molecular Properties

• Compound Name: 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
• PubChem CID: 101226440
• Molecular Formula: C34H40N2O6
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.29
• IUPAC Name: 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine
• SMILES: C(=N/c1ccc(/N=C/c2ccc(OCCCCOCC3CO3)cc2)cc1)\c1ccc(OCCCCOCC2CO2)cc1
• InChI: InChI=1S/C34H40N2O6/c1(17-37-23-33-25-41-33)3-19-39-31-13-5-27(6-14-31)21-35-29-9-11-30(12-10-29)36-22-28-7-15-32(16-8-28)40-20-4-2-18-38-24-34-26-42-34/h5-16,21-22,33-34H,1-4,17-20,23-26H2/b35-21+,36-22+
• InChIKey: BBSRKFOJXRQCSZ-JTOYJDTJSA-N
• XLogP: 6.34
• TPSA: 86.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine?

The IUPAC name of 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine (CID 101226440) is 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine.

What is the SMILES notation for 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine?

The canonical SMILES for 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine is C(=N/c1ccc(/N=C/c2ccc(OCCCCOCC3CO3)cc2)cc1)\c1ccc(OCCCCOCC2CO2)cc1.

What is the InChIKey of 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine?

The InChIKey is BBSRKFOJXRQCSZ-JTOYJDTJSA-N. The full InChI is InChI=1S/C34H40N2O6/c1(17-37-23-33-25-41-33)3-19-39-31-13-5-27(6-14-31)21-35-29-9-11-30(12-10-29)36-22-28-7-15-32(16-8-28)40-20-4-2-18-38-24-34-26-42-34/h5-16,21-22,33-34H,1-4,17-20,23-26H2/b35-21+,36-22+.

What are the key properties of 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine?

1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine has a molecular weight of 572.70 g/mol, XLogP of 6.34, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]-N-[4-[[4-[4-(oxiran-2-ylmethoxy)butoxy]phenyl]methylideneamino]phenyl]methanimine is sourced from PubChem (CID 101226440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).