3-(5-hydroxypentylamino)propane-1-sulfonic acid

C8H19NO4S — CID 18360626

IUPAC3-(5-hydroxypentylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCCCCO
InChIInChI=1S/C8H19NO4S/c10-7-3-1-2-5-9-6-4-8-14(11,12)13/h9-10H,1-8H2,(H,11,12,13)
InChIKeyUIJQUFDVAUWTHS-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.02
Rot. Bonds9

About 3-(5-hydroxypentylamino)propane-1-sulfonic acid

3-(5-hydroxypentylamino)propane-1-sulfonic acid (PubChem CID 18360626) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-(5-hydroxypentylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-hydroxypentylamino)propane-1-sulfonic acid
PubChem CID18360626
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name3-(5-hydroxypentylamino)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNCCCCCO
InChIInChI=1S/C8H19NO4S/c10-7-3-1-2-5-9-6-4-8-14(11,12)13/h9-10H,1-8H2,(H,11,12,13)
InChIKeyUIJQUFDVAUWTHS-UHFFFAOYSA-N
XLogP0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-hydroxypentylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(5-hydroxypentylamino)propane-1-sulfonic acid (CID 18360626) is 3-(5-hydroxypentylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-hydroxypentylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-hydroxypentylamino)propane-1-sulfonic acid is O=S(=O)(O)CCCNCCCCCO.
What is the InChIKey of 3-(5-hydroxypentylamino)propane-1-sulfonic acid?
The InChIKey is UIJQUFDVAUWTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c10-7-3-1-2-5-9-6-4-8-14(11,12)13/h9-10H,1-8H2,(H,11,12,13).
What are the key properties of 3-(5-hydroxypentylamino)propane-1-sulfonic acid?
3-(5-hydroxypentylamino)propane-1-sulfonic acid has a molecular weight of 225.31 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypentylamino)propane-1-sulfonic acid is sourced from PubChem (CID 18360626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).