3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

C9H20NO3S+ — CID 10130698

IUPAC3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCCC1
InChIInChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1
InChIKeyDQNQWAVIDNVATL-UHFFFAOYSA-O
MW222.33 g/mol
LogP0.89
Rot. Bonds4

About 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 10130698) has the molecular formula C9H20NO3S+ and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID10130698
Molecular FormulaC9H20NO3S+
Molecular Weight222.33 g/mol
Exact Mass222.12
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCCC1
InChIInChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1
InChIKeyDQNQWAVIDNVATL-UHFFFAOYSA-O
XLogP0.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid (CID 10130698) is 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is C[N+]1(CCCS(=O)(=O)O)CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is DQNQWAVIDNVATL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid?
3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 222.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 10130698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).