1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole

C46H91N3O3 — CID 118244294

IUPAC1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COCc1cn(CCOCCOC)nn1
InChIInChI=1S/C46H91N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(43-52-44-46-42-49(48-47-46)38-39-51-41-40-50-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42,45H,4-41,43-44H2,1-3H3
InChIKeyHZDAJPPTYGMSAU-UHFFFAOYSA-N
MW734.25 g/mol
LogP14.38
Rot. Bonds44

About 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole

1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole (PubChem CID 118244294) has the molecular formula C46H91N3O3 and a molecular weight of 734.25 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole
PubChem CID118244294
Molecular FormulaC46H91N3O3
Molecular Weight734.25 g/mol
Exact Mass733.71
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COCc1cn(CCOCCOC)nn1
InChIInChI=1S/C46H91N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(43-52-44-46-42-49(48-47-46)38-39-51-41-40-50-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42,45H,4-41,43-44H2,1-3H3
InChIKeyHZDAJPPTYGMSAU-UHFFFAOYSA-N
XLogP14.38
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole (CID 118244294) is 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)COCc1cn(CCOCCOC)nn1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole?
The InChIKey is HZDAJPPTYGMSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H91N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(43-52-44-46-42-49(48-47-46)38-39-51-41-40-50-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42,45H,4-41,43-44H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole?
1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole has a molecular weight of 734.25 g/mol, XLogP of 14.38, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-4-(2-octadecylicosoxymethyl)triazole is sourced from PubChem (CID 118244294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).