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

C14H18N3Na5O10 — CID 173131185

IUPACpentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate
SMILESO=C([O-])CC(C(=O)[O-])N(CCNCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.5Na/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23;;;;;/h9,15H,1-8H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5
InChIKeyCXCYEDUQOCCJAI-UHFFFAOYSA-I
MW503.26 g/mol
LogP-24.29
Rot. Bonds16

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

pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate (PubChem CID 173131185) has the molecular formula C14H18N3Na5O10 and a molecular weight of 503.26 g/mol. Its IUPAC name is pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate.

Molecular Properties

Compound Namepentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate
PubChem CID173131185
Molecular FormulaC14H18N3Na5O10
Molecular Weight503.26 g/mol
Exact Mass503.05
IUPAC Namepentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate
SMILESO=C([O-])CC(C(=O)[O-])N(CCNCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.5Na/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23;;;;;/h9,15H,1-8H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5
InChIKeyCXCYEDUQOCCJAI-UHFFFAOYSA-I
XLogP-24.29
TPSA219.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.26
LogP ≤ 5-24.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[2-[bis(carboxylatomethyl)amino]ethylamino]acetate;titanium(4+);peroxide;hydrate
CID 139141755
2-[2-[2-[bis(carboxymethyl)amino]ethylamino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 173131186
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
disodium;2-[2-[carboxylatomethyl(2-hydroxyethyl)amino]ethylamino]acetate
CID 6454342
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 pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate?
The IUPAC name of pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate (CID 173131185) is pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate.
What is the SMILES notation for pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate?
The canonical SMILES for pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate is O=C([O-])CC(C(=O)[O-])N(CCNCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate?
The InChIKey is CXCYEDUQOCCJAI-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H23N3O10.5Na/c18-10(19)5-9(14(26)27)17(8-13(24)25)4-2-15-1-3-16(6-11(20)21)7-12(22)23;;;;;/h9,15H,1-8H2,(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-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate?
pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate has a molecular weight of 503.26 g/mol, XLogP of -24.29, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;2-[2-[2-[bis(carboxylatomethyl)amino]ethylamino]ethyl-(carboxylatomethyl)amino]butanedioate is sourced from PubChem (CID 173131185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).