4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole

C32H63N3O — CID 135258151

IUPAC4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole
SMILESCCCCCCCC(CCCCCC)COCCn1cc(CCC(CCCC)CCCCCC)nn1
InChIInChI=1S/C32H63N3O/c1-5-9-13-16-19-23-31(22-18-15-11-7-3)29-36-27-26-35-28-32(33-34-35)25-24-30(20-12-8-4)21-17-14-10-6-2/h28,30-31H,5-27,29H2,1-4H3
InChIKeyRZLWRNQGUTYAKC-UHFFFAOYSA-N
MW505.88 g/mol
LogP9.95
Rot. Bonds27

About 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole

4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole (PubChem CID 135258151) has the molecular formula C32H63N3O and a molecular weight of 505.88 g/mol. Its IUPAC name is 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole
PubChem CID135258151
Molecular FormulaC32H63N3O
Molecular Weight505.88 g/mol
Exact Mass505.50
IUPAC Name4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole
SMILESCCCCCCCC(CCCCCC)COCCn1cc(CCC(CCCC)CCCCCC)nn1
InChIInChI=1S/C32H63N3O/c1-5-9-13-16-19-23-31(22-18-15-11-7-3)29-36-27-26-35-28-32(33-34-35)25-24-30(20-12-8-4)21-17-14-10-6-2/h28,30-31H,5-27,29H2,1-4H3
InChIKeyRZLWRNQGUTYAKC-UHFFFAOYSA-N
XLogP9.95
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole?
The IUPAC name of 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole (CID 135258151) is 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole.
What is the SMILES notation for 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole?
The canonical SMILES for 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole is CCCCCCCC(CCCCCC)COCCn1cc(CCC(CCCC)CCCCCC)nn1.
What is the InChIKey of 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole?
The InChIKey is RZLWRNQGUTYAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N3O/c1-5-9-13-16-19-23-31(22-18-15-11-7-3)29-36-27-26-35-28-32(33-34-35)25-24-30(20-12-8-4)21-17-14-10-6-2/h28,30-31H,5-27,29H2,1-4H3.
What are the key properties of 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole?
4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole has a molecular weight of 505.88 g/mol, XLogP of 9.95, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butylnonyl)-1-[2-(2-hexylnonoxy)ethyl]triazole is sourced from PubChem (CID 135258151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).