2-octoxy-1-oxidopyridin-1-ium

C13H21NO2 — CID 139607434

IUPAC2-octoxy-1-oxidopyridin-1-ium
SMILESCCCCCCCCOc1cccc[n+]1[O-]
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyAQCQOVQKJDOJHI-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.06
Rot. Bonds8

About 2-octoxy-1-oxidopyridin-1-ium

2-octoxy-1-oxidopyridin-1-ium (PubChem CID 139607434) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-octoxy-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-octoxy-1-oxidopyridin-1-ium
PubChem CID139607434
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-octoxy-1-oxidopyridin-1-ium
SMILESCCCCCCCCOc1cccc[n+]1[O-]
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)15/h7-8,10-11H,2-6,9,12H2,1H3
InChIKeyAQCQOVQKJDOJHI-UHFFFAOYSA-N
XLogP3.06
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1-ethoxypyridin-1-ium
CID 139777925
1-oxido-4-tridecoxypyridin-1-ium
CID 139607437
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CID 141016272
pentoxybenzene;undecane
CID 174778179
9,10-dioctoxyanthracene
CID 21304201
mercury(2+);2-methoxy-1-oxidopyridin-1-ium;dichloride
CID 172885243
N-octoxyaniline
CID 53446638
2-(2-bromoprop-2-enoxy)-1-oxidopyridin-1-ium
CID 130693924
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
1,4-didodecoxynaphthalene
CID 21304164
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-1-oxidopyridin-1-ium?
The IUPAC name of 2-octoxy-1-oxidopyridin-1-ium (CID 139607434) is 2-octoxy-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-octoxy-1-oxidopyridin-1-ium?
The canonical SMILES for 2-octoxy-1-oxidopyridin-1-ium is CCCCCCCCOc1cccc[n+]1[O-].
What is the InChIKey of 2-octoxy-1-oxidopyridin-1-ium?
The InChIKey is AQCQOVQKJDOJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-9-12-16-13-10-7-8-11-14(13)15/h7-8,10-11H,2-6,9,12H2,1H3.
What are the key properties of 2-octoxy-1-oxidopyridin-1-ium?
2-octoxy-1-oxidopyridin-1-ium has a molecular weight of 223.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-1-oxidopyridin-1-ium is sourced from PubChem (CID 139607434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).