bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate

C24H43N3O11 — CID 139374625

IUPACbis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
SMILESCOCCOCCOCCOC(=O)c1nnn(CCCCCCO)c1C(=O)OCCOCCOCCOC
InChIInChI=1S/C24H43N3O11/c1-31-9-11-33-13-15-35-17-19-37-23(29)21-22(27(26-25-21)7-5-3-4-6-8-28)24(30)38-20-18-36-16-14-34-12-10-32-2/h28H,3-20H2,1-2H3
InChIKeyXOXWYGYBGBSILT-UHFFFAOYSA-N
MW549.62 g/mol
LogP0.50
Rot. Bonds26

About bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate

bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate (PubChem CID 139374625) has the molecular formula C24H43N3O11 and a molecular weight of 549.62 g/mol. Its IUPAC name is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
PubChem CID139374625
Molecular FormulaC24H43N3O11
Molecular Weight549.62 g/mol
Exact Mass549.29
IUPAC Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate
SMILESCOCCOCCOCCOC(=O)c1nnn(CCCCCCO)c1C(=O)OCCOCCOCCOC
InChIInChI=1S/C24H43N3O11/c1-31-9-11-33-13-15-35-17-19-37-23(29)21-22(27(26-25-21)7-5-3-4-6-8-28)24(30)38-20-18-36-16-14-34-12-10-32-2/h28H,3-20H2,1-2H3
InChIKeyXOXWYGYBGBSILT-UHFFFAOYSA-N
XLogP0.50
TPSA158.92 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.62
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 5-cyclopropyl-1-(6-hydroxyhexyl)triazole-4-carboxylate
CID 107706601
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
1-(6-hydroxyhexyl)triazole-4,5-dicarboxylic acid
CID 139367683
2-methoxyethyl 5-methyl-1-(4,4,4-trifluorobutyl)triazole-4-carboxylate
CID 103112079
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
ethyl 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
2-methylpropyl 1-(6-hydroxyhexyl)-5-methyltriazole-4-carboxylate
CID 107706615
2-methoxyethyl 5-methyl-1-(3-pyrrolidin-1-ylpropyl)triazole-4-carboxylate
CID 103112156

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate?
The IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate (CID 139374625) is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate?
The canonical SMILES for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate is COCCOCCOCCOC(=O)c1nnn(CCCCCCO)c1C(=O)OCCOCCOCCOC.
What is the InChIKey of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate?
The InChIKey is XOXWYGYBGBSILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O11/c1-31-9-11-33-13-15-35-17-19-37-23(29)21-22(27(26-25-21)7-5-3-4-6-8-28)24(30)38-20-18-36-16-14-34-12-10-32-2/h28H,3-20H2,1-2H3.
What are the key properties of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate?
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate has a molecular weight of 549.62 g/mol, XLogP of 0.50, 26 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 1-(6-hydroxyhexyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 139374625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).