potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid

C16H21KN2Na2O10 — CID 175912456

IUPACpotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[K+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C6H8O2.K.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);;;/q;;3*+1/p-3/b;3-2+,5-4+;;;
InChIKeyYJJHIOKUVYHBOB-RMUHKTJGSA-K
MW486.43 g/mol
LogP-13.86
Rot. Bonds13

About potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid

potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid (PubChem CID 175912456) has the molecular formula C16H21KN2Na2O10 and a molecular weight of 486.43 g/mol. Its IUPAC name is potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid.

Molecular Properties

Compound Namepotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid
PubChem CID175912456
Molecular FormulaC16H21KN2Na2O10
Molecular Weight486.43 g/mol
Exact Mass486.06
IUPAC Namepotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid
SMILESC/C=C/C=C/C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[K+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.C6H8O2.K.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);;;/q;;3*+1/p-3/b;3-2+,5-4+;;;
InChIKeyYJJHIOKUVYHBOB-RMUHKTJGSA-K
XLogP-13.86
TPSA201.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 5-13.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane-1,2-diamine;hexa-2,4-dienoic acid
CID 173026889
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109
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
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
trisodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;nitrate
CID 160853423
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 potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The IUPAC name of potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid (CID 175912456) is potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid.
What is the SMILES notation for potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The canonical SMILES for potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid is C/C=C/C=C/C(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[K+].[Na+].[Na+].
What is the InChIKey of potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid?
The InChIKey is YJJHIOKUVYHBOB-RMUHKTJGSA-K. The full InChI is InChI=1S/C10H16N2O8.C6H8O2.K.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2-3-4-5-6(7)8;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5H,1H3,(H,7,8);;;/q;;3*+1/p-3/b;3-2+,5-4+;;;.
What are the key properties of potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid?
potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid has a molecular weight of 486.43 g/mol, XLogP of -13.86, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;(2E,4E)-hexa-2,4-dienoic acid is sourced from PubChem (CID 175912456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).