9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate

C34H43N5O3S — CID 156628724

About 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate

9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate (PubChem CID 156628724) has the molecular formula C34H43N5O3S and a molecular weight of 601.82 g/mol. Its IUPAC name is 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate.

Molecular Properties

• Compound Name: 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
• PubChem CID: 156628724
• Molecular Formula: C34H43N5O3S
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.31
• IUPAC Name: 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
• SMILES: CCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCSCC4)cc3)cc2)cc1
• InChI: InChI=1S/C34H43N5O3S/c1-2-34(40)42-25-9-7-5-3-4-6-8-24-41-33-20-16-31(17-21-33)38-36-29-12-10-28(11-13-29)35-37-30-14-18-32(19-15-30)39-22-26-43-27-23-39/h10-21H,2-9,22-27H2,1H3/b37-35+,38-36+
• InChIKey: DCOIPYSVOALMLG-ATXIYDNESA-N
• XLogP: 10.13
• TPSA: 88.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate?

The IUPAC name of 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate (CID 156628724) is 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate.

What is the SMILES notation for 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate?

The canonical SMILES for 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate is CCC(=O)OCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCSCC4)cc3)cc2)cc1.

What is the InChIKey of 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate?

The InChIKey is DCOIPYSVOALMLG-ATXIYDNESA-N. The full InChI is InChI=1S/C34H43N5O3S/c1-2-34(40)42-25-9-7-5-3-4-6-8-24-41-33-20-16-31(17-21-33)38-36-29-12-10-28(11-13-29)35-37-30-14-18-32(19-15-30)39-22-26-43-27-23-39/h10-21H,2-9,22-27H2,1H3/b37-35+,38-36+.

What are the key properties of 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate?

9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate has a molecular weight of 601.82 g/mol, XLogP of 10.13, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate is sourced from PubChem (CID 156628724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).