4-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 2-[(E)-oct-2-enyl]butanedioate

C43H63N5O8S — CID 159975538

About 4-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 2-[(E)-oct-2-enyl]butanedioate

4-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 2-[(E)-oct-2-enyl]butanedioate (PubChem CID 159975538) has the molecular formula C43H63N5O8S and a molecular weight of 810.07 g/mol. Its IUPAC name is 4-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 2-[(E)-oct-2-enyl]butanedioate.

Molecular Properties

• Compound Name: 4-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 2-[(E)-oct-2-enyl]butanedioate
• PubChem CID: 159975538
• Molecular Formula: C43H63N5O8S
• Molecular Weight: 810.07 g/mol
• Exact Mass: 809.44
• IUPAC Name: 4-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 2-[(E)-oct-2-enyl]butanedioate
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCCCCC)CCOCCOCCOCCOCCOC(=O)CC(C/C=C/CCCCC)C(=O)OC)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C43H63N5O8S/c1-7-9-11-13-14-15-17-36(43(50)51-6)32-40(49)56-30-29-55-28-27-54-26-25-53-24-23-52-22-21-48(20-16-12-10-8-2)37-18-19-38(34(3)31-37)46-47-42-41(45-5)35(4)39(33-44)57-42/h14-15,18-19,31,36H,7-13,16-17,20-30,32H2,1-4,6H3/b15-14+,47-46+
• InChIKey: OFCKKFRRUXBIQK-KKYZXJLCSA-N
• XLogP: 9.91
• TPSA: 145.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.07
LogP ≤ 5	9.91
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 4-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 2-[(E)-oct-2-enyl]butanedioate?

The IUPAC name of 4-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 2-[(E)-oct-2-enyl]butanedioate (CID 159975538) is 4-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 2-[(E)-oct-2-enyl]butanedioate.

What is the SMILES notation for 4-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 2-[(E)-oct-2-enyl]butanedioate?

The canonical SMILES for 4-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 2-[(E)-oct-2-enyl]butanedioate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCCCCC)CCOCCOCCOCCOCCOC(=O)CC(C/C=C/CCCCC)C(=O)OC)cc2C)sc(C#N)c1C.

What is the InChIKey of 4-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 2-[(E)-oct-2-enyl]butanedioate?

The InChIKey is OFCKKFRRUXBIQK-KKYZXJLCSA-N. The full InChI is InChI=1S/C43H63N5O8S/c1-7-9-11-13-14-15-17-36(43(50)51-6)32-40(49)56-30-29-55-28-27-54-26-25-53-24-23-52-22-21-48(20-16-12-10-8-2)37-18-19-38(34(3)31-37)46-47-42-41(45-5)35(4)39(33-44)57-42/h14-15,18-19,31,36H,7-13,16-17,20-30,32H2,1-4,6H3/b15-14+,47-46+.

What are the key properties of 4-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 2-[(E)-oct-2-enyl]butanedioate?

4-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 2-[(E)-oct-2-enyl]butanedioate has a molecular weight of 810.07 g/mol, XLogP of 9.91, 32 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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 2-[(E)-oct-2-enyl]butanedioate is sourced from PubChem (CID 159975538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).