2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate

C35H49N5O7S — CID 89282988

About 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate

2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate (PubChem CID 89282988) has the molecular formula C35H49N5O7S and a molecular weight of 683.87 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate
• PubChem CID: 89282988
• Molecular Formula: C35H49N5O7S
• Molecular Weight: 683.87 g/mol
• Exact Mass: 683.34
• IUPAC Name: 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate
• SMILES: CCCCCCN(CCOCCOCCOCCOCCOC(=O)CCCC=O)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1
• InChI: InChI=1S/C35H49N5O7S/c1-4-5-6-8-13-40(30-11-12-32(28(2)25-30)38-39-35-31(26-36)29(3)33(27-37)48-35)14-16-43-17-18-44-19-20-45-21-22-46-23-24-47-34(42)10-7-9-15-41/h11-12,15,25H,4-10,13-14,16-24H2,1-3H3/b39-38+
• InChIKey: PCCRBUCJHXDTMK-YMZYAJTMSA-N
• XLogP: 6.89
• TPSA: 155.83 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	683.87
LogP ≤ 5	6.89
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': 'aldehyde', '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 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate?

The IUPAC name of 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate (CID 89282988) is 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate.

What is the SMILES notation for 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate?

The canonical SMILES for 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate is CCCCCCN(CCOCCOCCOCCOCCOC(=O)CCCC=O)c1ccc(/N=N/c2sc(C#N)c(C)c2C#N)c(C)c1.

What is the InChIKey of 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate?

The InChIKey is PCCRBUCJHXDTMK-YMZYAJTMSA-N. The full InChI is InChI=1S/C35H49N5O7S/c1-4-5-6-8-13-40(30-11-12-32(28(2)25-30)38-39-35-31(26-36)29(3)33(27-37)48-35)14-16-43-17-18-44-19-20-45-21-22-46-23-24-47-34(42)10-7-9-15-41/h11-12,15,25H,4-10,13-14,16-24H2,1-3H3/b39-38+.

What are the key properties of 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate?

2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate has a molecular weight of 683.87 g/mol, XLogP of 6.89, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[4-[(3,5-dicyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-oxopentanoate is sourced from PubChem (CID 89282988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).