About 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate
4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate (PubChem CID 162253991) has the molecular formula C37H53N5O10S
and a molecular weight of 759.92 g/mol. Its IUPAC name is 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate.
Molecular Properties
| Compound Name | 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate |
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| PubChem CID | 162253991 |
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| Molecular Formula | C37H53N5O10S |
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| Molecular Weight | 759.92 g/mol |
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| Exact Mass | 759.35 |
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| IUPAC Name | 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate |
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| SMILES | [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CC(COC(C)C)OCCOCCOCCOCCOCCOC(=O)CCC(=O)OC)cc2C)sc(C#N)c1C |
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| InChI | InChI=1S/C37H53N5O10S/c1-8-42(30-9-10-32(28(4)23-30)40-41-37-36(39-6)29(5)33(24-38)53-37)25-31(26-52-27(2)3)50-21-19-48-17-15-46-13-14-47-16-18-49-20-22-51-35(44)12-11-34(43)45-7/h9-10,23,27,31H,8,11-22,25-26H2,1-5,7H3/b41-40+ |
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| InChIKey | ZYIXRCJVPYIVAK-CDJCAARLSA-N |
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| XLogP | 6.40 |
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| TPSA | 164.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 759.92 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
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'} |
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Analyze 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate (CID 162253991) is 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate is [C-]#[N+]c1c(/N=N/c2ccc(N(CC)CC(COC(C)C)OCCOCCOCCOCCOCCOC(=O)CCC(=O)OC)cc2C)sc(C#N)c1C.
What is the InChIKey of 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate?
The InChIKey is ZYIXRCJVPYIVAK-CDJCAARLSA-N. The full InChI is InChI=1S/C37H53N5O10S/c1-8-42(30-9-10-32(28(4)23-30)40-41-37-36(39-6)29(5)33(24-38)53-37)25-31(26-52-27(2)3)50-21-19-48-17-15-46-13-14-47-16-18-49-20-22-51-35(44)12-11-34(43)45-7/h9-10,23,27,31H,8,11-22,25-26H2,1-5,7H3/b41-40+.
What are the key properties of 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate?
4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate has a molecular weight of 759.92 g/mol, XLogP of 6.40, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[2-[2-[2-[1-[4-[(5-cyano-3-isocyano-4-methylthiophen-2-yl)diazenyl]-N-ethyl-3-methylanilino]-3-propan-2-yloxypropan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-methyl butanedioate is sourced from PubChem (CID 162253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).