4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole

C38H75N3O3 — CID 118244370

IUPAC4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1
InChIInChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-41-35-38(39-40-41)36-44-33-32-43-31-30-42-3/h35,37H,4-34,36H2,1-3H3
InChIKeyUXBVIVOUJSOQRY-UHFFFAOYSA-N
MW622.04 g/mol
LogP11.26
Rot. Bonds36

About 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole

4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole (PubChem CID 118244370) has the molecular formula C38H75N3O3 and a molecular weight of 622.04 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole
PubChem CID118244370
Molecular FormulaC38H75N3O3
Molecular Weight622.04 g/mol
Exact Mass621.58
IUPAC Name4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1
InChIInChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-41-35-38(39-40-41)36-44-33-32-43-31-30-42-3/h35,37H,4-34,36H2,1-3H3
InChIKeyUXBVIVOUJSOQRY-UHFFFAOYSA-N
XLogP11.26
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.04
LogP ≤ 511.26
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 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole (CID 118244370) is 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole?
The InChIKey is UXBVIVOUJSOQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-37(29-27-25-23-21-19-17-15-13-11-9-7-5-2)34-41-35-38(39-40-41)36-44-33-32-43-31-30-42-3/h35,37H,4-34,36H2,1-3H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole?
4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole has a molecular weight of 622.04 g/mol, XLogP of 11.26, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-tetradecylhexadecyl)triazole is sourced from PubChem (CID 118244370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).