4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate

C32H28N4O10-2 — CID 7072618

About 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate

4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate (PubChem CID 7072618) has the molecular formula C32H28N4O10-2 and a molecular weight of 628.59 g/mol. Its IUPAC name is 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate.

Molecular Properties

• Compound Name: 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate
• PubChem CID: 7072618
• Molecular Formula: C32H28N4O10-2
• Molecular Weight: 628.59 g/mol
• Exact Mass: 628.18
• IUPAC Name: 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate
• SMILES: O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2OCCOCCOCCOc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1
• InChI: InChI=1S/C32H30N4O10/c37-29-11-9-25(35(39)40)19-23(29)21-33-27-5-1-3-7-31(27)45-17-15-43-13-14-44-16-18-46-32-8-4-2-6-28(32)34-22-24-20-26(36(41)42)10-12-30(24)38/h1-12,19-22,37-38H,13-18H2/p-2/b33-21+,34-22+
• InChIKey: ZTYAPKGRZQIRPO-WXGDAXOSSA-L
• XLogP: 4.64
• TPSA: 194.04 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate?

The IUPAC name of 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate (CID 7072618) is 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate.

What is the SMILES notation for 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate?

The canonical SMILES for 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate is O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2OCCOCCOCCOc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1.

What is the InChIKey of 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate?

The InChIKey is ZTYAPKGRZQIRPO-WXGDAXOSSA-L. The full InChI is InChI=1S/C32H30N4O10/c37-29-11-9-25(35(39)40)19-23(29)21-33-27-5-1-3-7-31(27)45-17-15-43-13-14-44-16-18-46-32-8-4-2-6-28(32)34-22-24-20-26(36(41)42)10-12-30(24)38/h1-12,19-22,37-38H,13-18H2/p-2/b33-21+,34-22+.

What are the key properties of 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate?

4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate has a molecular weight of 628.59 g/mol, XLogP of 4.64, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-2-[[2-[2-[2-[2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]iminomethyl]phenolate is sourced from PubChem (CID 7072618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).