sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate

C4H13N2NaO4S — CID 172552066

IUPACsodium;2-(2-aminoethylamino)ethanesulfonate;hydrate
SMILESNCCNCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C4H12N2O3S.Na.H2O/c5-1-2-6-3-4-10(7,8)9;;/h6H,1-5H2,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyWTGYMZCKWOXGGQ-UHFFFAOYSA-M
MW208.21 g/mol
LogP-5.74
Rot. Bonds5

About sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate

sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate (PubChem CID 172552066) has the molecular formula C4H13N2NaO4S and a molecular weight of 208.21 g/mol. Its IUPAC name is sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate.

Molecular Properties

Compound Namesodium;2-(2-aminoethylamino)ethanesulfonate;hydrate
PubChem CID172552066
Molecular FormulaC4H13N2NaO4S
Molecular Weight208.21 g/mol
Exact Mass208.05
IUPAC Namesodium;2-(2-aminoethylamino)ethanesulfonate;hydrate
SMILESNCCNCCS(=O)(=O)[O-].O.[Na+]
InChIInChI=1S/C4H12N2O3S.Na.H2O/c5-1-2-6-3-4-10(7,8)9;;/h6H,1-5H2,(H,7,8,9);;1H2/q;+1;/p-1
InChIKeyWTGYMZCKWOXGGQ-UHFFFAOYSA-M
XLogP-5.74
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-5.74
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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Related Compounds

sodium 2-(2-aminoethylamino)ethanesulfonate
CID 23686675
pentadecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;pentaphosphate
CID 175158292
lithium 3-aminopropane-1-sulfonate
CID 118523249
N'-(2-aminoethyl)ethane-1,2-diamine;copper;sulfuric acid
CID 175486364
strontium bis(3-aminopropane-1-sulfonate)
CID 87367236
calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
CID 174896105
N'-[2-(2-chloroethylsulfonyl)ethyl]ethane-1,2-diamine
CID 19744980
dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate
CID 159570968
sodium 2-(methylamino)ethanesulfonate
CID 23684896
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
disodium bis(3-(dodecylamino)propane-1-sulfonate)
CID 19793942

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate?
The IUPAC name of sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate (CID 172552066) is sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate.
What is the SMILES notation for sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate?
The canonical SMILES for sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate is NCCNCCS(=O)(=O)[O-].O.[Na+].
What is the InChIKey of sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate?
The InChIKey is WTGYMZCKWOXGGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12N2O3S.Na.H2O/c5-1-2-6-3-4-10(7,8)9;;/h6H,1-5H2,(H,7,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate?
sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate has a molecular weight of 208.21 g/mol, XLogP of -5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-aminoethylamino)ethanesulfonate;hydrate is sourced from PubChem (CID 172552066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).