disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)

C14H23FeN3Na2O10+5 — CID 139596317

IUPACdisodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Fe+3].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Fe.2Na/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;+3;2*+1
InChIKeyNVPSAKZYZOXRRI-UHFFFAOYSA-N
MW495.17 g/mol
LogP-8.68
Rot. Bonds16

About disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)

disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+) (PubChem CID 139596317) has the molecular formula C14H23FeN3Na2O10+5 and a molecular weight of 495.17 g/mol. Its IUPAC name is disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+).

Molecular Properties

Compound Namedisodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
PubChem CID139596317
Molecular FormulaC14H23FeN3Na2O10+5
Molecular Weight495.17 g/mol
Exact Mass495.05
IUPAC Namedisodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Fe+3].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Fe.2Na/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;+3;2*+1
InChIKeyNVPSAKZYZOXRRI-UHFFFAOYSA-N
XLogP-8.68
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.17
LogP ≤ 5-8.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;hydride;iron
CID 173090739
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
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
magnesium;disodium;bis(2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid);hydride
CID 173152374
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
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997

Frequently Asked Questions

What is the IUPAC name of disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)?
The IUPAC name of disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+) (CID 139596317) is disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+).
What is the SMILES notation for disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)?
The canonical SMILES for disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+) is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Fe+3].[Na+].[Na+].
What is the InChIKey of disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)?
The InChIKey is NVPSAKZYZOXRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O10.Fe.2Na/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;+3;2*+1.
What are the key properties of disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)?
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+) has a molecular weight of 495.17 g/mol, XLogP of -8.68, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+) is sourced from PubChem (CID 139596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).