2-(2-aminoethylamino)ethanesulfonate

C4H11N2O3S- — CID 23293392

IUPAC2-(2-aminoethylamino)ethanesulfonate
SMILESNCCNCCS(=O)(=O)[O-]
InChIInChI=1S/C4H12N2O3S/c5-1-2-6-3-4-10(7,8)9/h6H,1-5H2,(H,7,8,9)/p-1
InChIKeyIVGRSQBDVIJNDA-UHFFFAOYSA-M
MW167.21 g/mol
LogP-1.92
Rot. Bonds5

About 2-(2-aminoethylamino)ethanesulfonate

2-(2-aminoethylamino)ethanesulfonate (PubChem CID 23293392) has the molecular formula C4H11N2O3S- and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(2-aminoethylamino)ethanesulfonate.

Molecular Properties

Compound Name2-(2-aminoethylamino)ethanesulfonate
PubChem CID23293392
Molecular FormulaC4H11N2O3S-
Molecular Weight167.21 g/mol
Exact Mass167.05
IUPAC Name2-(2-aminoethylamino)ethanesulfonate
SMILESNCCNCCS(=O)(=O)[O-]
InChIInChI=1S/C4H12N2O3S/c5-1-2-6-3-4-10(7,8)9/h6H,1-5H2,(H,7,8,9)/p-1
InChIKeyIVGRSQBDVIJNDA-UHFFFAOYSA-M
XLogP-1.92
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
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 2-(2-aminoethylamino)ethanesulfonate?
The IUPAC name of 2-(2-aminoethylamino)ethanesulfonate (CID 23293392) is 2-(2-aminoethylamino)ethanesulfonate.
What is the SMILES notation for 2-(2-aminoethylamino)ethanesulfonate?
The canonical SMILES for 2-(2-aminoethylamino)ethanesulfonate is NCCNCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-aminoethylamino)ethanesulfonate?
The InChIKey is IVGRSQBDVIJNDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N2O3S/c5-1-2-6-3-4-10(7,8)9/h6H,1-5H2,(H,7,8,9)/p-1.
What are the key properties of 2-(2-aminoethylamino)ethanesulfonate?
2-(2-aminoethylamino)ethanesulfonate has a molecular weight of 167.21 g/mol, XLogP of -1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)ethanesulfonate is sourced from PubChem (CID 23293392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).