2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

C39H49N5O8S — CID 148534874

About 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 148534874) has the molecular formula C39H49N5O8S and a molecular weight of 747.91 g/mol. Its IUPAC name is 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
• PubChem CID: 148534874
• Molecular Formula: C39H49N5O8S
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.33
• IUPAC Name: 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCCCCC)CCOCCOCCOCCOCCOC(=O)c3ccccc3C(=O)OC)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C39H49N5O8S/c1-6-7-8-11-16-44(31-14-15-34(29(2)27-31)42-43-37-36(41-4)30(3)35(28-40)53-37)17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-39(46)33-13-10-9-12-32(33)38(45)47-5/h9-10,12-15,27H,6-8,11,16-26H2,1-3,5H3/b43-42+
• InChIKey: MQZQHTGPDLKFRZ-HBSCQBRPSA-N
• XLogP: 8.30
• TPSA: 145.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	8.30
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?

The IUPAC name of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 148534874) is 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?

The canonical SMILES for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCCCCC)CCOCCOCCOCCOCCOC(=O)c3ccccc3C(=O)OC)cc2C)sc(C#N)c1C.

What is the InChIKey of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?

The InChIKey is MQZQHTGPDLKFRZ-HBSCQBRPSA-N. The full InChI is InChI=1S/C39H49N5O8S/c1-6-7-8-11-16-44(31-14-15-34(29(2)27-31)42-43-37-36(41-4)30(3)35(28-40)53-37)17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-39(46)33-13-10-9-12-32(33)38(45)47-5/h9-10,12-15,27H,6-8,11,16-26H2,1-3,5H3/b43-42+.

What are the key properties of 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate?

2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 747.91 g/mol, XLogP of 8.30, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-hexyl-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 148534874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).