4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine

C20H26Cl2N2O2 — CID 159763273

IUPAC4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
SMILESC[C@H]1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.ClCl
InChIInChI=1S/C20H26N2O2.Cl2/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;1-2/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;/t17-;/m0./s1
InChIKeyNFECZJXADLMTHL-LMOVPXPDSA-N
MW397.35 g/mol
LogP4.87
Rot. Bonds6

About 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine

4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine (PubChem CID 159763273) has the molecular formula C20H26Cl2N2O2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine.

Molecular Properties

Compound Name4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
PubChem CID159763273
Molecular FormulaC20H26Cl2N2O2
Molecular Weight397.35 g/mol
Exact Mass396.14
IUPAC Name4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
SMILESC[C@H]1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.ClCl
InChIInChI=1S/C20H26N2O2.Cl2/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;1-2/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;/t17-;/m0./s1
InChIKeyNFECZJXADLMTHL-LMOVPXPDSA-N
XLogP4.87
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 54.87
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'}

Analyze 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
(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
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine?
The IUPAC name of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine (CID 159763273) is 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine.
What is the SMILES notation for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine?
The canonical SMILES for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine is C[C@H]1CCCN(CCCOc2ccc(-c3cc[n+]([O-])cc3)cc2)C1.ClCl.
What is the InChIKey of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine?
The InChIKey is NFECZJXADLMTHL-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H26N2O2.Cl2/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;1-2/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3;/t17-;/m0./s1.
What are the key properties of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine?
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine has a molecular weight of 397.35 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine is sourced from PubChem (CID 159763273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).