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

C40H43N5O8S — CID 159607908

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

2-O-[2-[2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 159607908) has the molecular formula C40H43N5O8S and a molecular weight of 753.88 g/mol. Its IUPAC name is 2-O-[2-[2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
• PubChem CID: 159607908
• Molecular Formula: C40H43N5O8S
• Molecular Weight: 753.88 g/mol
• Exact Mass: 753.28
• IUPAC Name: 2-O-[2-[2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
• SMILES: [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)c3ccccc3C(=O)OC)Cc3ccccc3)cc2C)sc(C#N)c1C
• InChI: InChI=1S/C40H43N5O8S/c1-29-26-32(14-15-35(29)43-44-38-37(42-3)30(2)36(27-41)54-38)45(28-31-10-6-5-7-11-31)16-17-49-18-19-50-20-21-51-22-23-52-24-25-53-40(47)34-13-9-8-12-33(34)39(46)48-4/h5-15,26H,16-25,28H2,1-2,4H3/b44-43+
• InChIKey: MMHUIZREYORNRF-VGFSZAGXSA-N
• XLogP: 7.92
• TPSA: 145.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.88
LogP ≤ 5	7.92
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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 159607908) is 2-O-[2-[2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is [C-]#[N+]c1c(/N=N/c2ccc(N(CCOCCOCCOCCOCCOC(=O)c3ccccc3C(=O)OC)Cc3ccccc3)cc2C)sc(C#N)c1C.

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

The InChIKey is MMHUIZREYORNRF-VGFSZAGXSA-N. The full InChI is InChI=1S/C40H43N5O8S/c1-29-26-32(14-15-35(29)43-44-38-37(42-3)30(2)36(27-41)54-38)45(28-31-10-6-5-7-11-31)16-17-49-18-19-50-20-21-51-22-23-52-24-25-53-40(47)34-13-9-8-12-33(34)39(46)48-4/h5-15,26H,16-25,28H2,1-2,4H3/b44-43+.

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

2-O-[2-[2-[2-[2-[2-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 753.88 g/mol, XLogP of 7.92, 22 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-[N-benzyl-4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-3-methylanilino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 159607908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).