trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite

C10H19N2Na3O17S3 — CID 162253415

IUPACtrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])O.O=S([O-])O.O=S([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3Na.3H2O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;3*1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*(H2,1,2,3)/q;3*+1;;;/p-3
InChIKeyKFEWZYKXLAHYQD-UHFFFAOYSA-K
MW604.43 g/mol
LogP-13.04
Rot. Bonds11

About trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite

trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite (PubChem CID 162253415) has the molecular formula C10H19N2Na3O17S3 and a molecular weight of 604.43 g/mol. Its IUPAC name is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite
PubChem CID162253415
Molecular FormulaC10H19N2Na3O17S3
Molecular Weight604.43 g/mol
Exact Mass603.95
IUPAC Nametrisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])O.O=S([O-])O.O=S([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.3Na.3H2O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;3*1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*(H2,1,2,3)/q;3*+1;;;/p-3
InChIKeyKFEWZYKXLAHYQD-UHFFFAOYSA-K
XLogP-13.04
TPSA336.76 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.43
LogP ≤ 5-13.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;acetate
CID 87075460
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173365071
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;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;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
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
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(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite?
The IUPAC name of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite (CID 162253415) is trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite.
What is the SMILES notation for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite?
The canonical SMILES for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.O=S([O-])O.O=S([O-])O.O=S([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite?
The InChIKey is KFEWZYKXLAHYQD-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H16N2O8.3Na.3H2O3S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;3*1-4(2)3/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;3*(H2,1,2,3)/q;3*+1;;;/p-3.
What are the key properties of trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite?
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite has a molecular weight of 604.43 g/mol, XLogP of -13.04, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen sulfite is sourced from PubChem (CID 162253415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).