2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate

C12H17GdN2O13- — CID 6394562

IUPAC2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
SMILESO.O=C([O-])CN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Gd+2]
InChIInChI=1S/2C6H9NO6.Gd.H2O/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;1H2/q;;+2;/p-3
InChIKeyKHBMNPKVCACQKX-UHFFFAOYSA-K
MW554.52 g/mol
LogP-7.74
Rot. Bonds12

About 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate

2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate (PubChem CID 6394562) has the molecular formula C12H17GdN2O13- and a molecular weight of 554.52 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
PubChem CID6394562
Molecular FormulaC12H17GdN2O13-
Molecular Weight554.52 g/mol
Exact Mass555.00
IUPAC Name2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate
SMILESO.O=C([O-])CN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Gd+2]
InChIInChI=1S/2C6H9NO6.Gd.H2O/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;1H2/q;;+2;/p-3
InChIKeyKHBMNPKVCACQKX-UHFFFAOYSA-K
XLogP-7.74
TPSA270.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 5-7.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

magnesium;dioxidanium;bis(2-[carboxylatomethyl(carboxymethyl)amino]acetate);molybdenum;pentakis(oxygen(2-));decahydrate
CID 139065176
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 156784849
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate
CID 172753841
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521
azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate
CID 139141758

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate?
The IUPAC name of 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate (CID 6394562) is 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate?
The canonical SMILES for 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate is O.O=C([O-])CN(CC(=O)O)CC(=O)O.O=C([O-])CN(CC(=O)[O-])CC(=O)O.[Gd+2].
What is the InChIKey of 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate?
The InChIKey is KHBMNPKVCACQKX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C6H9NO6.Gd.H2O/c2*8-4(9)1-7(2-5(10)11)3-6(12)13;;/h2*1-3H2,(H,8,9)(H,10,11)(H,12,13);;1H2/q;;+2;/p-3.
What are the key properties of 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate?
2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate has a molecular weight of 554.52 g/mol, XLogP of -7.74, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]acetate;2-[carboxylatomethyl(carboxymethyl)amino]acetate;gadolinium(2+);hydrate is sourced from PubChem (CID 6394562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).