bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate

C52H84N6O24 — CID 139374560

IUPACbis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate
SMILESCOCCOCCOCCOC(=O)c1nnn(CCCCCCOC(=O)C#CC(=O)OCCCCCCn2nnc(C(=O)OCCOCCOCCOC)c2C(=O)OCCOCCOCCOC)c1C(=O)OCCOCCOCCOC
InChIInChI=1S/C52H84N6O24/c1-65-19-23-69-27-31-73-35-39-79-49(61)45-47(51(63)81-41-37-75-33-29-71-25-21-67-3)57(55-53-45)15-9-5-7-11-17-77-43(59)13-14-44(60)78-18-12-8-6-10-16-58-48(52(64)82-42-38-76-34-30-72-26-22-68-4)46(54-56-58)50(62)80-40-36-74-32-28-70-24-20-66-2/h5-12,15-42H2,1-4H3
InChIKeyCWGBDRNQEVUWKT-UHFFFAOYSA-N
MW1177.26 g/mol
LogP1.13
Rot. Bonds54

About bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate

bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate (PubChem CID 139374560) has the molecular formula C52H84N6O24 and a molecular weight of 1177.26 g/mol. Its IUPAC name is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate
PubChem CID139374560
Molecular FormulaC52H84N6O24
Molecular Weight1177.26 g/mol
Exact Mass1176.55
IUPAC Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate
SMILESCOCCOCCOCCOC(=O)c1nnn(CCCCCCOC(=O)C#CC(=O)OCCCCCCn2nnc(C(=O)OCCOCCOCCOC)c2C(=O)OCCOCCOCCOC)c1C(=O)OCCOCCOCCOC
InChIInChI=1S/C52H84N6O24/c1-65-19-23-69-27-31-73-35-39-79-49(61)45-47(51(63)81-41-37-75-33-29-71-25-21-67-3)57(55-53-45)15-9-5-7-11-17-77-43(59)13-14-44(60)78-18-12-8-6-10-16-58-48(52(64)82-42-38-76-34-30-72-26-22-68-4)46(54-56-58)50(62)80-40-36-74-32-28-70-24-20-66-2/h5-12,15-42H2,1-4H3
InChIKeyCWGBDRNQEVUWKT-UHFFFAOYSA-N
XLogP1.13
TPSA329.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.26
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate with MolForge

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Related Compounds

bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
CID 139374625
ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate
CID 10843013
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
bis(2-ethylhexyl) 1-(6-prop-2-ynoyloxyhexyl)triazole-4,5-dicarboxylate
CID 139374547
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
CID 165443996
2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
CID 103112079
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-amino-1-methylpyrazole-3-carboxylate
CID 104564300

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate?
The IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate (CID 139374560) is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate?
The canonical SMILES for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate is COCCOCCOCCOC(=O)c1nnn(CCCCCCOC(=O)C#CC(=O)OCCCCCCn2nnc(C(=O)OCCOCCOCCOC)c2C(=O)OCCOCCOCCOC)c1C(=O)OCCOCCOCCOC.
What is the InChIKey of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate?
The InChIKey is CWGBDRNQEVUWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H84N6O24/c1-65-19-23-69-27-31-73-35-39-79-49(61)45-47(51(63)81-41-37-75-33-29-71-25-21-67-3)57(55-53-45)15-9-5-7-11-17-77-43(59)13-14-44(60)78-18-12-8-6-10-16-58-48(52(64)82-42-38-76-34-30-72-26-22-68-4)46(54-56-58)50(62)80-40-36-74-32-28-70-24-20-66-2/h5-12,15-42H2,1-4H3.
What are the key properties of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate?
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate has a molecular weight of 1177.26 g/mol, XLogP of 1.13, 54 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-[6-[4-[6-[4,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyl]triazol-1-yl]hexoxy]-4-oxobut-2-ynoyl]oxyhexyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 139374560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).