3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid

C10H22NO4S+ — CID 143868840

IUPAC3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCC(CO)C1
InChIInChI=1S/C10H21NO4S/c1-11(6-3-7-16(13,14)15)5-2-4-10(8-11)9-12/h10,12H,2-9H2,1H3/p+1
InChIKeyBQLCHEIXSDBQFN-UHFFFAOYSA-O
MW252.36 g/mol
LogP0.11
Rot. Bonds5

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

3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 143868840) has the molecular formula C10H22NO4S+ and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID143868840
Molecular FormulaC10H22NO4S+
Molecular Weight252.36 g/mol
Exact Mass252.13
IUPAC Name3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESC[N+]1(CCCS(=O)(=O)O)CCCC(CO)C1
InChIInChI=1S/C10H21NO4S/c1-11(6-3-7-16(13,14)15)5-2-4-10(8-11)9-12/h10,12H,2-9H2,1H3/p+1
InChIKeyBQLCHEIXSDBQFN-UHFFFAOYSA-O
XLogP0.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
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-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid (CID 143868840) is 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid is C[N+]1(CCCS(=O)(=O)O)CCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is BQLCHEIXSDBQFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H21NO4S/c1-11(6-3-7-16(13,14)15)5-2-4-10(8-11)9-12/h10,12H,2-9H2,1H3/p+1.
What are the key properties of 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid?
3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 252.36 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-1-methylpiperidin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 143868840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).