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

C38H75N3O3 — CID 118244371

IUPAC1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCc1cn(CCOCCOC)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)35-44-36-38-34-41(40-39-38)30-31-43-33-32-42-3/h34,37H,4-33,35-36H2,1-3H3
InChIKeyWOBRFPNGXYNJPY-UHFFFAOYSA-N
MW622.04 g/mol
LogP11.26
Rot. Bonds36

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

1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole (PubChem CID 118244371) has the molecular formula C38H75N3O3 and a molecular weight of 622.04 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole
PubChem CID118244371
Molecular FormulaC38H75N3O3
Molecular Weight622.04 g/mol
Exact Mass621.58
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCc1cn(CCOCCOC)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)35-44-36-38-34-41(40-39-38)30-31-43-33-32-42-3/h34,37H,4-33,35-36H2,1-3H3
InChIKeyWOBRFPNGXYNJPY-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 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole (CID 118244371) is 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COCc1cn(CCOCCOC)nn1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole?
The InChIKey is WOBRFPNGXYNJPY-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)35-44-36-38-34-41(40-39-38)30-31-43-33-32-42-3/h34,37H,4-33,35-36H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole?
1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)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 1-[2-(2-methoxyethoxy)ethyl]-4-(2-tetradecylhexadecoxymethyl)triazole is sourced from PubChem (CID 118244371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).