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

C47H93N3O3 — CID 118244302

IUPAC4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1
InChIInChI=1S/C47H93N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43-50-44-47(48-49-50)45-53-42-41-52-40-39-51-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44,46H,4-43,45H2,1-3H3
InChIKeyFVLVQDJJYHJCLQ-UHFFFAOYSA-N
MW748.28 g/mol
LogP14.77
Rot. Bonds45

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

4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole (PubChem CID 118244302) has the molecular formula C47H93N3O3 and a molecular weight of 748.28 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole.

Molecular Properties

Compound Name4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole
PubChem CID118244302
Molecular FormulaC47H93N3O3
Molecular Weight748.28 g/mol
Exact Mass747.72
IUPAC Name4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1
InChIInChI=1S/C47H93N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43-50-44-47(48-49-50)45-53-42-41-52-40-39-51-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44,46H,4-43,45H2,1-3H3
InChIKeyFVLVQDJJYHJCLQ-UHFFFAOYSA-N
XLogP14.77
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.28
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Decyl-3-methyl-4-(oxiran-2-ylmethoxymethyl)triazol-1-ium iodide
CID 168296711
4-[2-[2-(2-Fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole
CID 88993182
(1-Dodecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624390
4-(Acetoxymethyl)-1-decyl-3-propyl-1h-1,2,3-triazol-3-ium iodide
CID 162624431
4-(Acetoxymethyl)-1-dodecyl-3-methyl-1h-1,2,3-triazol-3-ium iodide
CID 162624438
(1-Tetradecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624441
4-(Acetoxymethyl)-1-dodecyl-3-propyl-1h-1,2,3-triazol-3-ium iodide
CID 162624491
4-(Acetoxymethyl)-3-methyl-1-tetradecyl-1h-1,2,3-triazol-3-ium iodide
CID 162624493
(1-Hexadecyl-1h-1,2,3-triazol-4-yl)methyl acetate
CID 162624495
4-(Acetoxymethyl)-1-hexadecyl-3-methyl-1h-1,2,3-triazol-3-ium iodide
CID 162624526
4-(Acetoxymethyl)-1-hexadecyl-3-propyl-1h-1,2,3-triazol-3-ium iodide
CID 162624545
1-Decyl-3-methyl-4-(oxiran-2-ylmethoxymethyl)triazol-1-ium
CID 168294177

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole?
The IUPAC name of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole (CID 118244302) is 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole.
What is the SMILES notation for 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole?
The canonical SMILES for 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)Cn1cc(COCCOCCOC)nn1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole?
The InChIKey is FVLVQDJJYHJCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H93N3O3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43-50-44-47(48-49-50)45-53-42-41-52-40-39-51-3)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44,46H,4-43,45H2,1-3H3.
What are the key properties of 4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole?
4-[2-(2-methoxyethoxy)ethoxymethyl]-1-(2-octadecylhenicosyl)triazole has a molecular weight of 748.28 g/mol, XLogP of 14.77, 45 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-octadecylhenicosyl)triazole is sourced from PubChem (CID 118244302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).