Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid

C14H23N3Na5O10 — CID 131710950

IUPAC—
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);;;;;
InChIKeyHHOLBULBPHBOEH-UHFFFAOYSA-N
MW508.30 g/mol
LogP-4.59
Rot. Bonds16

About Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid

Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid (PubChem CID 131710950) has the molecular formula C14H23N3Na5O10 and a molecular weight of 508.30 g/mol.

Molecular Properties

Compound NamePentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
PubChem CID131710950
Molecular FormulaC14H23N3Na5O10
Molecular Weight508.30 g/mol
Exact Mass508.09
IUPAC Name—
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);;;;;
InChIKeyHHOLBULBPHBOEH-UHFFFAOYSA-N
XLogP-4.59
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.30
LogP ≤ 5-4.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
CID 176507832
CID 176507832
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;platinum(4+)
CID 73213829
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
CID 131881711
CID 131881711

Frequently Asked Questions

What is the IUPAC name of Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid?
The IUPAC name of Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid (CID 131710950) is not available.
What is the SMILES notation for Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid?
The canonical SMILES for Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid 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 (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid?
The InChIKey is HHOLBULBPHBOEH-UHFFFAOYSA-N. 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);;;;;.
What are the key properties of Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid?
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid has a molecular weight of 508.30 g/mol, XLogP of -4.59, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid is sourced from PubChem (CID 131710950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).