sodium 1-(2-aminoethylamino)ethanesulfonate

C4H11N2NaO3S — CID 23713918

IUPACsodium 1-(2-aminoethylamino)ethanesulfonate
SMILESCC(NCCN)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H12N2O3S.Na/c1-4(6-3-2-5)10(7,8)9;/h4,6H,2-3,5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyDWGOUECSKCAUIX-UHFFFAOYSA-M
MW190.20 g/mol
LogP-4.57
Rot. Bonds4

About sodium 1-(2-aminoethylamino)ethanesulfonate

sodium 1-(2-aminoethylamino)ethanesulfonate (PubChem CID 23713918) has the molecular formula C4H11N2NaO3S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium 1-(2-aminoethylamino)ethanesulfonate.

Molecular Properties

Compound Namesodium 1-(2-aminoethylamino)ethanesulfonate
PubChem CID23713918
Molecular FormulaC4H11N2NaO3S
Molecular Weight190.20 g/mol
Exact Mass190.04
IUPAC Namesodium 1-(2-aminoethylamino)ethanesulfonate
SMILESCC(NCCN)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H12N2O3S.Na/c1-4(6-3-2-5)10(7,8)9;/h4,6H,2-3,5H2,1H3,(H,7,8,9);/q;+1/p-1
InChIKeyDWGOUECSKCAUIX-UHFFFAOYSA-M
XLogP-4.57
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-4.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(2-aminoethylamino)ethanesulfonate?
The IUPAC name of sodium 1-(2-aminoethylamino)ethanesulfonate (CID 23713918) is sodium 1-(2-aminoethylamino)ethanesulfonate.
What is the SMILES notation for sodium 1-(2-aminoethylamino)ethanesulfonate?
The canonical SMILES for sodium 1-(2-aminoethylamino)ethanesulfonate is CC(NCCN)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-(2-aminoethylamino)ethanesulfonate?
The InChIKey is DWGOUECSKCAUIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N2O3S.Na/c1-4(6-3-2-5)10(7,8)9;/h4,6H,2-3,5H2,1H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 1-(2-aminoethylamino)ethanesulfonate?
sodium 1-(2-aminoethylamino)ethanesulfonate has a molecular weight of 190.20 g/mol, XLogP of -4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2-aminoethylamino)ethanesulfonate is sourced from PubChem (CID 23713918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).