2-Ammonioethanol ethylenediaminetetraacetate

C18H44N6O12 — CID 168268387

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(2-hydroxyethylazanium)
SMILESC(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2
InChIKeyFWJJTGXGFKILGS-UHFFFAOYSA-N
MW536.60 g/mol
LogP—
Rot. Bonds11

About 2-Ammonioethanol ethylenediaminetetraacetate

2-Ammonioethanol ethylenediaminetetraacetate (PubChem CID 168268387) has the molecular formula C18H44N6O12 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(2-hydroxyethylazanium).

Molecular Properties

Compound Name2-Ammonioethanol ethylenediaminetetraacetate
PubChem CID168268387
Molecular FormulaC18H44N6O12
Molecular Weight536.60 g/mol
Exact Mass536.30
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(2-hydroxyethylazanium)
SMILESC(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2
InChIKeyFWJJTGXGFKILGS-UHFFFAOYSA-N
XLogP—
TPSA358.00 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms36
Complexity303

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 2-Ammonioethanol ethylenediaminetetraacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Glycine, N,N'-1,2-ethanediylbis(N-(carboxymethyl)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)
CID 6453998
Glycine, N-(carboxymethyl)-N-[2-[(carboxymethyl)amino]-2-hydroxyethyl]-
CID 118109
2-[2-[Carboxylatomethyl(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)azaniumyl]acetate
CID 5232305
1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane
CID 107830
1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid
CID 387353
1,4,7,10,13,16-Hexaazacyclooctadecane-1,4,7,10,13,16-hexaaceticacid
CID 9851781
1,4,7,10,13-Pentaazacyclopentadecane-1,4,7,10,13-pentaacetic acid
CID 10918175
Tetrakis(bis(2-hydroxyethyl)ammonium) ethylenediaminetetraacetate
CID 173767
Diethylenetriaminetetraacetic acid
CID 166909
Ethylenediaminetetraacetic acid ethanolamine salt (1:1)
CID 6454629
Glycine, N,N'-(((2-hydroxyethyl)imino)di-2,1-ethanediyl)bis(N-(carboxymethyl)-
CID 11710623
2-[2-[Bis(carboxylatomethyl)azaniumyl]ethyl-[2-[2-[bis(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)amino]ethyl]azaniumyl]acetate
CID 139055710

Frequently Asked Questions

What is the IUPAC name of 2-Ammonioethanol ethylenediaminetetraacetate?
The IUPAC name of 2-Ammonioethanol ethylenediaminetetraacetate (CID 168268387) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(2-hydroxyethylazanium).
What is the SMILES notation for 2-Ammonioethanol ethylenediaminetetraacetate?
The canonical SMILES for 2-Ammonioethanol ethylenediaminetetraacetate is C(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CO)[NH3+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-Ammonioethanol ethylenediaminetetraacetate?
The InChIKey is FWJJTGXGFKILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.4C2H7NO/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*3-1-2-4/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*4H,1-3H2.
What are the key properties of 2-Ammonioethanol ethylenediaminetetraacetate?
2-Ammonioethanol ethylenediaminetetraacetate has a molecular weight of 536.60 g/mol, XLogP of not available, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Ammonioethanol ethylenediaminetetraacetate is sourced from PubChem (CID 168268387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).