1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol

C13H19NO2 — CID 88836654

IUPAC1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol
SMILESCc1cccc(C2(O)CCC[N+](C)([O-])C2)c1
InChIInChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)13(15)7-4-8-14(2,16)10-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3
InChIKeyQULIZIZYJOAWNL-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.92
Rot. Bonds1

About 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol

1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol (PubChem CID 88836654) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol
PubChem CID88836654
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol
SMILESCc1cccc(C2(O)CCC[N+](C)([O-])C2)c1
InChIInChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)13(15)7-4-8-14(2,16)10-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3
InChIKeyQULIZIZYJOAWNL-UHFFFAOYSA-N
XLogP1.92
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol?
The IUPAC name of 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol (CID 88836654) is 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol is Cc1cccc(C2(O)CCC[N+](C)([O-])C2)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol?
The InChIKey is QULIZIZYJOAWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11-5-3-6-12(9-11)13(15)7-4-8-14(2,16)10-13/h3,5-6,9,15H,4,7-8,10H2,1-2H3.
What are the key properties of 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol?
1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol has a molecular weight of 221.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylphenyl)-1-oxidopiperidin-1-ium-3-ol is sourced from PubChem (CID 88836654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).