trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid

C11H19N2Na3O15S2 — CID 159819895

IUPACtrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid
SMILESC=O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=S(=O)(O)O.OSO.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.CH2O.3Na.H2O4S.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;;;1-5(2,3)4;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;;;(H2,1,2,3,4);1-2H/q;;3*+1;;/p-3
InChIKeyLKUYKVVIMUCCKD-UHFFFAOYSA-K
MW552.38 g/mol
LogP-15.24
Rot. Bonds11

About trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid

trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid (PubChem CID 159819895) has the molecular formula C11H19N2Na3O15S2 and a molecular weight of 552.38 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid
PubChem CID159819895
Molecular FormulaC11H19N2Na3O15S2
Molecular Weight552.38 g/mol
Exact Mass551.99
IUPAC Nametrisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid
SMILESC=O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=S(=O)(O)O.OSO.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.CH2O.3Na.H2O4S.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;;;1-5(2,3)4;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;;;(H2,1,2,3,4);1-2H/q;;3*+1;;/p-3
InChIKeyLKUYKVVIMUCCKD-UHFFFAOYSA-K
XLogP-15.24
TPSA296.30 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.38
LogP ≤ 5-15.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;iron(2+);sulfate
CID 173117895
tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron;sulfuric acid
CID 174935879
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
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;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

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid?
The IUPAC name of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid (CID 159819895) is trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid.
What is the SMILES notation for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid?
The canonical SMILES for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid is C=O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].O=S(=O)(O)O.OSO.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid?
The InChIKey is LKUYKVVIMUCCKD-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.CH2O.3Na.H2O4S.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;;;1-5(2,3)4;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;;;(H2,1,2,3,4);1-2H/q;;3*+1;;/p-3.
What are the key properties of trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid?
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid has a molecular weight of 552.38 g/mol, XLogP of -15.24, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;formaldehyde;sulfanediol;sulfuric acid is sourced from PubChem (CID 159819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).