2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)

C34H76N6O16 — CID 140529116

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H16N2O8.4C6H15NO2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-8-5-3-7-4-6-9-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*7H,3-6H2,1-2H3
InChIKeyXAUMMWBMZWBLNJ-UHFFFAOYSA-N
MW825.01 g/mol
LogP-12.04
Rot. Bonds35

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)

2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium) (PubChem CID 140529116) has the molecular formula C34H76N6O16 and a molecular weight of 825.01 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium).

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)
PubChem CID140529116
Molecular FormulaC34H76N6O16
Molecular Weight825.01 g/mol
Exact Mass824.53
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)
SMILESCOCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C10H16N2O8.4C6H15NO2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-8-5-3-7-4-6-9-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*7H,3-6H2,1-2H3
InChIKeyXAUMMWBMZWBLNJ-UHFFFAOYSA-N
XLogP-12.04
TPSA307.28 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.01
LogP ≤ 5-12.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxyethyl)azanium;2-hydroxyacetate
CID 87300456
pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
CID 18790990
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+)
CID 172907632
azanium;copper;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172642988
copper;dipotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 138756764

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium) (CID 140529116) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium).
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium) is COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.COCC[NH2+]CCOC.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)?
The InChIKey is XAUMMWBMZWBLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.4C6H15NO2/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-8-5-3-7-4-6-9-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*7H,3-6H2,1-2H3.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium)?
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium) has a molecular weight of 825.01 g/mol, XLogP of -12.04, 35 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(bis(2-methoxyethyl)azanium) is sourced from PubChem (CID 140529116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).