1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate

C14H23NO4S — CID 15052208

IUPAC1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
SMILESC[N+]1(C)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H16NO.C7H8O3S/c1-8(2)5-3-4-7(9)6-8;1-6-2-4-7(5-3-6)11(8,9)10/h7,9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOGYWCCRAWXEEEK-UHFFFAOYSA-M
MW301.41 g/mol
LogP1.12
Rot. Bonds1

About 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate

1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate (PubChem CID 15052208) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
PubChem CID15052208
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate
SMILESC[N+]1(C)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H16NO.C7H8O3S/c1-8(2)5-3-4-7(9)6-8;1-6-2-4-7(5-3-6)11(8,9)10/h7,9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyOGYWCCRAWXEEEK-UHFFFAOYSA-M
XLogP1.12
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate (CID 15052208) is 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate is C[N+]1(C)CCCC(O)C1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
The InChIKey is OGYWCCRAWXEEEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO.C7H8O3S/c1-8(2)5-3-4-7(9)6-8;1-6-2-4-7(5-3-6)11(8,9)10/h7,9H,3-6H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate?
1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate has a molecular weight of 301.41 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-3-ol;4-methylbenzenesulfonate is sourced from PubChem (CID 15052208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).