6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione

C33H43NO9 — CID 134241613

About 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione

6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione (PubChem CID 134241613) has the molecular formula C33H43NO9 and a molecular weight of 597.71 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione
• PubChem CID: 134241613
• Molecular Formula: C33H43NO9
• Molecular Weight: 597.71 g/mol
• Exact Mass: 597.29
• IUPAC Name: 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione
• SMILES: CCCCCCO/N=C/c1cccc(OCCOCCOCCOCCOCCOc2ccc3c(c2)C(=O)C=CC3=O)c1
• InChI: InChI=1S/C33H43NO9/c1-2-3-4-5-13-43-34-26-27-7-6-8-28(24-27)41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-29-9-10-30-31(25-29)33(36)12-11-32(30)35/h6-12,24-26H,2-5,13-23H2,1H3/b34-26+
• InChIKey: ORUFDEVDMRYSDJ-JJNGWGCYSA-N
• XLogP: 5.08
• TPSA: 111.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.71
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione?

The IUPAC name of 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione (CID 134241613) is 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione.

What is the SMILES notation for 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione?

The canonical SMILES for 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione is CCCCCCO/N=C/c1cccc(OCCOCCOCCOCCOCCOc2ccc3c(c2)C(=O)C=CC3=O)c1.

What is the InChIKey of 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione?

The InChIKey is ORUFDEVDMRYSDJ-JJNGWGCYSA-N. The full InChI is InChI=1S/C33H43NO9/c1-2-3-4-5-13-43-34-26-27-7-6-8-28(24-27)41-22-20-39-18-16-37-14-15-38-17-19-40-21-23-42-29-9-10-30-31(25-29)33(36)12-11-32(30)35/h6-12,24-26H,2-5,13-23H2,1H3/b34-26+.

What are the key properties of 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione?

6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione has a molecular weight of 597.71 g/mol, XLogP of 5.08, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-[2-[2-[3-[(E)-hexoxyiminomethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalene-1,4-dione is sourced from PubChem (CID 134241613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).