4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate

C39H49N5O9S — CID 146790773

About 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate

4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate (PubChem CID 146790773) has the molecular formula C39H49N5O9S and a molecular weight of 763.91 g/mol. Its IUPAC name is 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate
• PubChem CID: 146790773
• Molecular Formula: C39H49N5O9S
• Molecular Weight: 763.91 g/mol
• Exact Mass: 763.33
• IUPAC Name: 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CC(OCCOCCOCCOCCOCCOC(=O)CCC(=O)OC)c3ccccc3)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C39H49N5O9S/c1-6-44(32-12-13-33(29(2)26-32)42-43-39-38(41-4)30(3)35(27-40)54-39)28-34(31-10-8-7-9-11-31)52-24-22-50-20-18-48-16-17-49-19-21-51-23-25-53-37(46)15-14-36(45)47-5/h7-13,26,34H,6,14-25,28H2,1-3,5H3/b43-42+
• InChIKey: RVTWMPWBHWZZBU-HBSCQBRPSA-N
• XLogP: 7.35
• TPSA: 154.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.91
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate?

The IUPAC name of 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate (CID 146790773) is 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate.

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

The canonical SMILES for 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate is [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CC(OCCOCCOCCOCCOCCOC(=O)CCC(=O)OC)c3ccccc3)cc2C)sc(C#N)c1C.

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

The InChIKey is RVTWMPWBHWZZBU-HBSCQBRPSA-N. The full InChI is InChI=1S/C39H49N5O9S/c1-6-44(32-12-13-33(29(2)26-32)42-43-39-38(41-4)30(3)35(27-40)54-39)28-34(31-10-8-7-9-11-31)52-24-22-50-20-18-48-16-17-49-19-21-51-23-25-53-37(46)15-14-36(45)47-5/h7-13,26,34H,6,14-25,28H2,1-3,5H3/b43-42+.

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

4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate has a molecular weight of 763.91 g/mol, XLogP of 7.35, 26 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[2-[2-[2-[2-[2-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-1-phenylethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 146790773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).