4-(4-aminobutylamino)butane-1-sulfonic acid

C8H20N2O3S — CID 21316249

IUPAC4-(4-aminobutylamino)butane-1-sulfonic acid
SMILESNCCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c9-5-1-2-6-10-7-3-4-8-14(11,12)13/h10H,1-9H2,(H,11,12,13)
InChIKeyJQARIJIUMABQET-UHFFFAOYSA-N
MW224.33 g/mol
LogP-0.02
Rot. Bonds9

About 4-(4-aminobutylamino)butane-1-sulfonic acid

4-(4-aminobutylamino)butane-1-sulfonic acid (PubChem CID 21316249) has the molecular formula C8H20N2O3S and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-(4-aminobutylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-aminobutylamino)butane-1-sulfonic acid
PubChem CID21316249
Molecular FormulaC8H20N2O3S
Molecular Weight224.33 g/mol
Exact Mass224.12
IUPAC Name4-(4-aminobutylamino)butane-1-sulfonic acid
SMILESNCCCCNCCCCS(=O)(=O)O
InChIInChI=1S/C8H20N2O3S/c9-5-1-2-6-10-7-3-4-8-14(11,12)13/h10H,1-9H2,(H,11,12,13)
InChIKeyJQARIJIUMABQET-UHFFFAOYSA-N
XLogP-0.02
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 5-0.02
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 4-(4-aminobutylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(4-aminobutylamino)butane-1-sulfonic acid (CID 21316249) is 4-(4-aminobutylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-aminobutylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-aminobutylamino)butane-1-sulfonic acid is NCCCCNCCCCS(=O)(=O)O.
What is the InChIKey of 4-(4-aminobutylamino)butane-1-sulfonic acid?
The InChIKey is JQARIJIUMABQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O3S/c9-5-1-2-6-10-7-3-4-8-14(11,12)13/h10H,1-9H2,(H,11,12,13).
What are the key properties of 4-(4-aminobutylamino)butane-1-sulfonic acid?
4-(4-aminobutylamino)butane-1-sulfonic acid has a molecular weight of 224.33 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 4-(4-aminobutylamino)butane-1-sulfonic acid is sourced from PubChem (CID 21316249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).