4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole

C22H43N3O5 — CID 154684274

IUPAC4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole
SMILESCC(C)OCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C22H43N3O5/c1-20(2)29-11-9-7-5-6-8-10-25-18-22(23-24-25)19-28-15-14-26-12-13-27-16-17-30-21(3)4/h18,20-21H,5-17,19H2,1-4H3
InChIKeyIRHHPKLKWICQBX-UHFFFAOYSA-N
MW429.60 g/mol
LogP3.63
Rot. Bonds21

About 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole

4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole (PubChem CID 154684274) has the molecular formula C22H43N3O5 and a molecular weight of 429.60 g/mol. Its IUPAC name is 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole.

Molecular Properties

Compound Name4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole
PubChem CID154684274
Molecular FormulaC22H43N3O5
Molecular Weight429.60 g/mol
Exact Mass429.32
IUPAC Name4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole
SMILESCC(C)OCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1
InChIInChI=1S/C22H43N3O5/c1-20(2)29-11-9-7-5-6-8-10-25-18-22(23-24-25)19-28-15-14-26-12-13-27-16-17-30-21(3)4/h18,20-21H,5-17,19H2,1-4H3
InChIKeyIRHHPKLKWICQBX-UHFFFAOYSA-N
XLogP3.63
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole?
The IUPAC name of 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole (CID 154684274) is 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole.
What is the SMILES notation for 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole?
The canonical SMILES for 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole is CC(C)OCCCCCCCn1cc(COCCOCCOCCOC(C)C)nn1.
What is the InChIKey of 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole?
The InChIKey is IRHHPKLKWICQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O5/c1-20(2)29-11-9-7-5-6-8-10-25-18-22(23-24-25)19-28-15-14-26-12-13-27-16-17-30-21(3)4/h18,20-21H,5-17,19H2,1-4H3.
What are the key properties of 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole?
4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole has a molecular weight of 429.60 g/mol, XLogP of 3.63, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxymethyl]-1-(7-propan-2-yloxyheptyl)triazole is sourced from PubChem (CID 154684274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).