[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)

C6H20FeN2O12P4+2 — CID 85470345

IUPAC[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
SMILESO=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Fe+2]
InChIInChI=1S/C6H20N2O12P4.Fe/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+2
InChIKeyTXNVFLNEOMKNCQ-UHFFFAOYSA-N
MW491.97 g/mol
LogP-1.87
Rot. Bonds11

About [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)

[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+) (PubChem CID 85470345) has the molecular formula C6H20FeN2O12P4+2 and a molecular weight of 491.97 g/mol. Its IUPAC name is [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+).

Molecular Properties

Compound Name[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
PubChem CID85470345
Molecular FormulaC6H20FeN2O12P4+2
Molecular Weight491.97 g/mol
Exact Mass491.93
IUPAC Name[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
SMILESO=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Fe+2]
InChIInChI=1S/C6H20N2O12P4.Fe/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+2
InChIKeyTXNVFLNEOMKNCQ-UHFFFAOYSA-N
XLogP-1.87
TPSA236.60 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 5-1.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
CID 131887973
CID 131887973
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
CID 170846760
CID 170846760
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
decasodium;[bis[2-[bis(phosphonatomethyl)amino]ethyl]amino]methylphosphonic acid
CID 20849339
octaazanium bis([phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl-[2-[phosphonatomethyl(phosphonomethyl)amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]amino]methylphosphonic acid)
CID 90477617
azane;[phosphonomethyl(propyl)amino]methylphosphonic acid
CID 138397255

Frequently Asked Questions

What is the IUPAC name of [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)?
The IUPAC name of [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+) (CID 85470345) is [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+).
What is the SMILES notation for [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)?
The canonical SMILES for [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+) is O=P(O)(O)CN(CCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.[Fe+2].
What is the InChIKey of [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)?
The InChIKey is TXNVFLNEOMKNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H20N2O12P4.Fe/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20;/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);/q;+2.
What are the key properties of [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)?
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+) has a molecular weight of 491.97 g/mol, XLogP of -1.87, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+) is sourced from PubChem (CID 85470345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).