8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline

C27H41NO9 — CID 100927512

IUPAC8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline
SMILESCCCCOCC1(OCCOc2cccc3cccnc23)COCCOCCOCOCOCCOC1
InChIInChI=1S/C27H41NO9/c1-2-3-10-30-19-27(37-18-17-36-25-8-4-6-24-7-5-9-28-26(24)25)20-31-13-11-29-12-15-33-22-35-23-34-16-14-32-21-27/h4-9H,2-3,10-23H2,1H3
InChIKeyGHIUPTCJBMCDBN-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.21
Rot. Bonds10

About 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline

8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline (PubChem CID 100927512) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline.

Molecular Properties

Compound Name8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline
PubChem CID100927512
Molecular FormulaC27H41NO9
Molecular Weight523.62 g/mol
Exact Mass523.28
IUPAC Name8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline
SMILESCCCCOCC1(OCCOc2cccc3cccnc23)COCCOCCOCOCOCCOC1
InChIInChI=1S/C27H41NO9/c1-2-3-10-30-19-27(37-18-17-36-25-8-4-6-24-7-5-9-28-26(24)25)20-31-13-11-29-12-15-33-22-35-23-34-16-14-32-21-27/h4-9H,2-3,10-23H2,1H3
InChIKeyGHIUPTCJBMCDBN-UHFFFAOYSA-N
XLogP3.21
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline?
The IUPAC name of 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline (CID 100927512) is 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline.
What is the SMILES notation for 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline?
The canonical SMILES for 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline is CCCCOCC1(OCCOc2cccc3cccnc23)COCCOCCOCOCOCCOC1.
What is the InChIKey of 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline?
The InChIKey is GHIUPTCJBMCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO9/c1-2-3-10-30-19-27(37-18-17-36-25-8-4-6-24-7-5-9-28-26(24)25)20-31-13-11-29-12-15-33-22-35-23-34-16-14-32-21-27/h4-9H,2-3,10-23H2,1H3.
What are the key properties of 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline?
8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline has a molecular weight of 523.62 g/mol, XLogP of 3.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[13-(butoxymethyl)-1,3,5,8,11,15-hexaoxacycloheptadec-13-yl]oxy]ethoxy]quinoline is sourced from PubChem (CID 100927512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).