4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium

C17H25NO6 — CID 59792506

IUPAC4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium
SMILESCCC1(CCOc2cc[n+]([O-])c(C)c2C)OCC2(CO1)OCCO2
InChIInChI=1S/C17H25NO6/c1-4-16(23-11-17(12-24-16)21-9-10-22-17)6-8-20-15-5-7-18(19)14(3)13(15)2/h5,7H,4,6,8-12H2,1-3H3
InChIKeySGLCGDKKEVNSCC-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.60
Rot. Bonds5

About 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium

4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium (PubChem CID 59792506) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium
PubChem CID59792506
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium
SMILESCCC1(CCOc2cc[n+]([O-])c(C)c2C)OCC2(CO1)OCCO2
InChIInChI=1S/C17H25NO6/c1-4-16(23-11-17(12-24-16)21-9-10-22-17)6-8-20-15-5-7-18(19)14(3)13(15)2/h5,7H,4,6,8-12H2,1-3H3
InChIKeySGLCGDKKEVNSCC-UHFFFAOYSA-N
XLogP1.60
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium (CID 59792506) is 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium is CCC1(CCOc2cc[n+]([O-])c(C)c2C)OCC2(CO1)OCCO2.
What is the InChIKey of 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium?
The InChIKey is SGLCGDKKEVNSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6/c1-4-16(23-11-17(12-24-16)21-9-10-22-17)6-8-20-15-5-7-18(19)14(3)13(15)2/h5,7H,4,6,8-12H2,1-3H3.
What are the key properties of 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium?
4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium has a molecular weight of 339.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-ethyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2,3-dimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 59792506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).