1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium

C9H17NO2 — CID 175697260

IUPAC1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium
SMILESCOCCC[N+]1([O-])C=CCCC1
InChIInChI=1S/C9H17NO2/c1-12-9-5-8-10(11)6-3-2-4-7-10/h3,6H,2,4-5,7-9H2,1H3
InChIKeyPIRVZPMVLOARAW-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.64
Rot. Bonds4

About 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium

1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium (PubChem CID 175697260) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium
PubChem CID175697260
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium
SMILESCOCCC[N+]1([O-])C=CCCC1
InChIInChI=1S/C9H17NO2/c1-12-9-5-8-10(11)6-3-2-4-7-10/h3,6H,2,4-5,7-9H2,1H3
InChIKeyPIRVZPMVLOARAW-UHFFFAOYSA-N
XLogP1.64
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethoxy-3,4-dihydro-2H-pyridine
CID 70085192

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium?
The IUPAC name of 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium (CID 175697260) is 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium is COCCC[N+]1([O-])C=CCCC1.
What is the InChIKey of 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium?
The InChIKey is PIRVZPMVLOARAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-12-9-5-8-10(11)6-3-2-4-7-10/h3,6H,2,4-5,7-9H2,1H3.
What are the key properties of 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium?
1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium has a molecular weight of 171.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-1-oxido-3,4-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 175697260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).