tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

C18H28N2Na4O16 — CID 172825795

IUPACtetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.4C2H4O2.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-2(3)4;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*1H3,(H,3,4);;;;/q;;;;;4*+1/p-4
InChIKeyUVOQULYQRXQJGE-UHFFFAOYSA-J
MW620.38 g/mol
LogP-19.03
Rot. Bonds11

About tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate

tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (PubChem CID 172825795) has the molecular formula C18H28N2Na4O16 and a molecular weight of 620.38 g/mol. Its IUPAC name is tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.

Molecular Properties

Compound Nametetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
PubChem CID172825795
Molecular FormulaC18H28N2Na4O16
Molecular Weight620.38 g/mol
Exact Mass620.10
IUPAC Nametetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C10H16N2O8.4C2H4O2.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-2(3)4;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*1H3,(H,3,4);;;;/q;;;;;4*+1/p-4
InChIKeyUVOQULYQRXQJGE-UHFFFAOYSA-J
XLogP-19.03
TPSA316.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 5-19.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
CID 18790990
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;chromium(3+)
CID 11574111
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;acetate
CID 87075460
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
tris(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(gold(3+))
CID 173205311
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440

Frequently Asked Questions

What is the IUPAC name of tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The IUPAC name of tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate (CID 172825795) is tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate.
What is the SMILES notation for tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The canonical SMILES for tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
The InChIKey is UVOQULYQRXQJGE-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N2O8.4C2H4O2.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;4*1-2(3)4;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4*1H3,(H,3,4);;;;/q;;;;;4*+1/p-4.
What are the key properties of tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate?
tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate has a molecular weight of 620.38 g/mol, XLogP of -19.03, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate is sourced from PubChem (CID 172825795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).