3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid

C14H30NO4S+ — CID 20671728

IUPAC3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(C)CCC[N+]1(CCCS(=O)(=O)O)CCC(O)CC1
InChIInChI=1S/C14H29NO4S/c1-13(2)5-3-8-15(9-4-12-20(17,18)19)10-6-14(16)7-11-15/h13-14,16H,3-12H2,1-2H3/p+1
InChIKeyLZOFFXGLKVDMBU-UHFFFAOYSA-O
MW308.46 g/mol
LogP1.67
Rot. Bonds8

About 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 20671728) has the molecular formula C14H30NO4S+ and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID20671728
Molecular FormulaC14H30NO4S+
Molecular Weight308.46 g/mol
Exact Mass308.19
IUPAC Name3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCC(C)CCC[N+]1(CCCS(=O)(=O)O)CCC(O)CC1
InChIInChI=1S/C14H29NO4S/c1-13(2)5-3-8-15(9-4-12-20(17,18)19)10-6-14(16)7-11-15/h13-14,16H,3-12H2,1-2H3/p+1
InChIKeyLZOFFXGLKVDMBU-UHFFFAOYSA-O
XLogP1.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 51.67
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-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid (CID 20671728) is 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid is CC(C)CCC[N+]1(CCCS(=O)(=O)O)CCC(O)CC1.
What is the InChIKey of 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is LZOFFXGLKVDMBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H29NO4S/c1-13(2)5-3-8-15(9-4-12-20(17,18)19)10-6-14(16)7-11-15/h13-14,16H,3-12H2,1-2H3/p+1.
What are the key properties of 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 308.46 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-1-(4-methylpentyl)piperidin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20671728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).