4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

C20H26N2O2 — CID 23150293

IUPAC4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1
InChIInChI=1S/C20H26N2O2/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3
InChIKeyACQXFQGMLFJXEI-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.49
Rot. Bonds6

About 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium

4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (PubChem CID 23150293) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
PubChem CID23150293
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
SMILESCC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1
InChIInChI=1S/C20H26N2O2/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3
InChIKeyACQXFQGMLFJXEI-UHFFFAOYSA-N
XLogP3.49
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
CID 159763273
(E)-but-2-enedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135338761
2,3-dihydroxybutanedioic acid;4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 135336972
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium;naphthalene-1,5-disulfonic acid;hydrate
CID 146449691
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880
8-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-5-oxido-[1,4]dioxino[2,3-b]pyridin-5-ium-2,3-dione
CID 141165355
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
CID 143322433

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The IUPAC name of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium (CID 23150293) is 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium is CC1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.
What is the InChIKey of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
The InChIKey is ACQXFQGMLFJXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-17-4-2-11-21(16-17)12-3-15-24-20-7-5-18(6-8-20)19-9-13-22(23)14-10-19/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3.
What are the key properties of 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium?
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium has a molecular weight of 326.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 23150293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).