pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

C14H18N3Na5O10 — CID 8779

IUPACpentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5
InChIKeyLQPLDXQVILYOOL-UHFFFAOYSA-I
MW503.26 g/mol
LogP-24.34
Rot. Bonds16

About pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate

pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 8779) has the molecular formula C14H18N3Na5O10 and a molecular weight of 503.26 g/mol. Its IUPAC name is pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Namepentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
PubChem CID8779
Molecular FormulaC14H18N3Na5O10
Molecular Weight503.26 g/mol
Exact Mass503.05
IUPAC Namepentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5
InChIKeyLQPLDXQVILYOOL-UHFFFAOYSA-I
XLogP-24.34
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 5-24.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

Ethylenediaminetetraacetic Acid
CID 6049
Edetate Calcium Disodium Anhydrous
CID 6093170
Diethylenetriaminepentaacetic acid
CID 3053
Edetate Disodium
CID 636371
Edetate Sodium
CID 6144
Sodium Feredetate
CID 27461
EDTA disodium salt
CID 8759
Pentetate Calcium Trisodium
CID 25513
Pentetate Zinc Trisodium
CID 164209
Disodium EDTA
CID 9839867
EDTA Na2
CID 9902403
Ethylenediaminetetraacetic acid disodium salt
CID 13020083

Frequently Asked Questions

What is the IUPAC name of pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate (CID 8779) is pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is LQPLDXQVILYOOL-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate?
pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 503.26 g/mol, XLogP of -24.34, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 8779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).