3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate

C9H19NO3S — CID 10130697

IUPAC3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyDQNQWAVIDNVATL-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.55
Rot. Bonds4

About 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate

3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 10130697) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
PubChem CID10130697
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
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
InChIKeyDQNQWAVIDNVATL-UHFFFAOYSA-N
XLogP0.55
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-sulfonate?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate (CID 10130697) is 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate is C[N+]1(CCCS(=O)(=O)[O-])CCCCC1.
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is DQNQWAVIDNVATL-UHFFFAOYSA-N. 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.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate?
3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 10130697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).