2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate

C10H20N2O4 — CID 2049077

IUPAC2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CC[N+](C)(C)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3
InChIKeyRXWRHHFCVYCIAB-UHFFFAOYSA-N
MW232.28 g/mol
LogP-3.36
Rot. Bonds7

About 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate

2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate (PubChem CID 2049077) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate
PubChem CID2049077
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CC[N+](C)(C)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H20N2O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3
InChIKeyRXWRHHFCVYCIAB-UHFFFAOYSA-N
XLogP-3.36
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-3.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Edetate Calcium Disodium Anhydrous
CID 6093170
Edetate Disodium
CID 636371
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Sodium
CID 6144
Sodium Feredetate
CID 27461
Pentetate Calcium Trisodium
CID 25513
Pentetate Zinc Trisodium
CID 164209
Hydroxyethylethylenediaminetriacetic acid
CID 8773
Disodium ethylenediaminetetraacetate
CID 9839867
Disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 9902403
Edetate Monocalcium
CID 25544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate (CID 2049077) is 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate is C[N+](C)(CC[N+](C)(C)CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate?
The InChIKey is RXWRHHFCVYCIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-11(2,7-9(13)14)5-6-12(3,4)8-10(15)16/h5-8H2,1-4H3.
What are the key properties of 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate?
2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate has a molecular weight of 232.28 g/mol, XLogP of -3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 2049077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).