4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate

C43H58N6O8-2 — CID 131741528

About 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate

4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate (PubChem CID 131741528) has the molecular formula C43H58N6O8-2 and a molecular weight of 786.97 g/mol. Its IUPAC name is 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
• PubChem CID: 131741528
• Molecular Formula: C43H58N6O8-2
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.43
• IUPAC Name: 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2cc(OCCCC(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OCCCC(=O)[O-])c(C)c1
• InChI: InChI=1S/C43H60N6O8/c1-4-6-8-10-12-14-26-48(27-15-13-11-9-7-5-2)36-24-25-37(33(3)30-36)45-47-39-32-40(56-28-16-18-42(50)51)38(31-41(39)57-29-17-19-43(52)53)46-44-34-20-22-35(23-21-34)49(54)55/h20-25,30-32H,4-19,26-29H2,1-3H3,(H,50,51)(H,52,53)/p-2/b46-44+,47-45+
• InChIKey: UHCOSEBIWYGSCL-NFAUJPPVSA-L
• XLogP: 10.08
• TPSA: 194.54 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate?

The IUPAC name of 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate (CID 131741528) is 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate.

What is the SMILES notation for 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate?

The canonical SMILES for 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2cc(OCCCC(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)cc2OCCCC(=O)[O-])c(C)c1.

What is the InChIKey of 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate?

The InChIKey is UHCOSEBIWYGSCL-NFAUJPPVSA-L. The full InChI is InChI=1S/C43H60N6O8/c1-4-6-8-10-12-14-26-48(27-15-13-11-9-7-5-2)36-24-25-37(33(3)30-36)45-47-39-32-40(56-28-16-18-42(50)51)38(31-41(39)57-29-17-19-43(52)53)46-44-34-20-22-35(23-21-34)49(54)55/h20-25,30-32H,4-19,26-29H2,1-3H3,(H,50,51)(H,52,53)/p-2/b46-44+,47-45+.

What are the key properties of 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate?

4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate has a molecular weight of 786.97 g/mol, XLogP of 10.08, 30 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate is sourced from PubChem (CID 131741528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).