4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium

C16H20BrNO2 — CID 90455959

IUPAC4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c17-14-9-18(19)2-1-15(14)20-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2
InChIKeyGFRBNUOKGWTAOL-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.68
Rot. Bonds3

About 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium

4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium (PubChem CID 90455959) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium
PubChem CID90455959
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium
SMILES[O-][n+]1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C16H20BrNO2/c17-14-9-18(19)2-1-15(14)20-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2
InChIKeyGFRBNUOKGWTAOL-UHFFFAOYSA-N
XLogP3.68
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium?
The IUPAC name of 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium (CID 90455959) is 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium?
The canonical SMILES for 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium is [O-][n+]1ccc(OCC23CC4CC(CC(C4)C2)C3)c(Br)c1.
What is the InChIKey of 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium?
The InChIKey is GFRBNUOKGWTAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-14-9-18(19)2-1-15(14)20-10-16-6-11-3-12(7-16)5-13(4-11)8-16/h1-2,9,11-13H,3-8,10H2.
What are the key properties of 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium?
4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium has a molecular weight of 338.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethoxy)-3-bromo-1-oxidopyridin-1-ium is sourced from PubChem (CID 90455959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).