4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid

C10H17N3O3S — CID 22146793

IUPAC4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
SMILESNCCNCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H17N3O3S/c11-5-6-12-7-8-13-9-1-3-10(4-2-9)17(14,15)16/h1-4,12-13H,5-8,11H2,(H,14,15,16)
InChIKeyZBRZOGYRBMEFNW-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.11
Rot. Bonds7

About 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid

4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid (PubChem CID 22146793) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
PubChem CID22146793
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
SMILESNCCNCCNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H17N3O3S/c11-5-6-12-7-8-13-9-1-3-10(4-2-9)17(14,15)16/h1-4,12-13H,5-8,11H2,(H,14,15,16)
InChIKeyZBRZOGYRBMEFNW-UHFFFAOYSA-N
XLogP-0.11
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid?
The IUPAC name of 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid (CID 22146793) is 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid?
The canonical SMILES for 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid is NCCNCCNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid?
The InChIKey is ZBRZOGYRBMEFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c11-5-6-12-7-8-13-9-1-3-10(4-2-9)17(14,15)16/h1-4,12-13H,5-8,11H2,(H,14,15,16).
What are the key properties of 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid?
4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid has a molecular weight of 259.33 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid is sourced from PubChem (CID 22146793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).