trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate

C10H14N3Na3O11 — CID 160853423

IUPACtrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate
SMILESO=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].O=[N+]([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.NO3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;-1;3*+1/p-2
InChIKeySJODAVPNMYBVHX-UHFFFAOYSA-L
MW421.20 g/mol
LogP-13.97
Rot. Bonds11

About trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate

trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate (PubChem CID 160853423) has the molecular formula C10H14N3Na3O11 and a molecular weight of 421.20 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate
PubChem CID160853423
Molecular FormulaC10H14N3Na3O11
Molecular Weight421.20 g/mol
Exact Mass421.03
IUPAC Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate
SMILESO=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].O=[N+]([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.NO3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;-1;3*+1/p-2
InChIKeySJODAVPNMYBVHX-UHFFFAOYSA-L
XLogP-13.97
TPSA227.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.20
LogP ≤ 5-13.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
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
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate
CID 172753841
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692
dicalcium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;chloride
CID 175289098
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate?
The IUPAC name of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate (CID 160853423) is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate.
What is the SMILES notation for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate?
The canonical SMILES for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate is O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].O=[N+]([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate?
The InChIKey is SJODAVPNMYBVHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.NO3.3Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;2-1(3)4;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;-1;3*+1/p-2.
What are the key properties of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate?
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate has a molecular weight of 421.20 g/mol, XLogP of -13.97, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate is sourced from PubChem (CID 160853423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).