[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane

C20H32FeN2O9P2 — CID 159191686

IUPAC[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane
SMILESC.O=P(O)(O)CN(Cc1ccccc1O)CC(CO)N(Cc1ccccc1O)CP(=O)(O)O.[Fe]
InChIInChI=1S/C19H28N2O9P2.CH4.Fe/c22-12-17(21(14-32(28,29)30)10-16-6-2-4-8-19(16)24)11-20(13-31(25,26)27)9-15-5-1-3-7-18(15)23;;/h1-8,17,22-24H,9-14H2,(H2,25,26,27)(H2,28,29,30);1H4;
InChIKeyYMNVHMUXBRTVEU-UHFFFAOYSA-N
MW562.27 g/mol
LogP1.67
Rot. Bonds12

About [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane

[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane (PubChem CID 159191686) has the molecular formula C20H32FeN2O9P2 and a molecular weight of 562.27 g/mol. Its IUPAC name is [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane.

Molecular Properties

Compound Name[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane
PubChem CID159191686
Molecular FormulaC20H32FeN2O9P2
Molecular Weight562.27 g/mol
Exact Mass562.09
IUPAC Name[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane
SMILESC.O=P(O)(O)CN(Cc1ccccc1O)CC(CO)N(Cc1ccccc1O)CP(=O)(O)O.[Fe]
InChIInChI=1S/C19H28N2O9P2.CH4.Fe/c22-12-17(21(14-32(28,29)30)10-16-6-2-4-8-19(16)24)11-20(13-31(25,26)27)9-15-5-1-3-7-18(15)23;;/h1-8,17,22-24H,9-14H2,(H2,25,26,27)(H2,28,29,30);1H4;
InChIKeyYMNVHMUXBRTVEU-UHFFFAOYSA-N
XLogP1.67
TPSA182.23 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.27
LogP ≤ 51.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane?
The IUPAC name of [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane (CID 159191686) is [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane.
What is the SMILES notation for [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane?
The canonical SMILES for [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane is C.O=P(O)(O)CN(Cc1ccccc1O)CC(CO)N(Cc1ccccc1O)CP(=O)(O)O.[Fe].
What is the InChIKey of [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane?
The InChIKey is YMNVHMUXBRTVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O9P2.CH4.Fe/c22-12-17(21(14-32(28,29)30)10-16-6-2-4-8-19(16)24)11-20(13-31(25,26)27)9-15-5-1-3-7-18(15)23;;/h1-8,17,22-24H,9-14H2,(H2,25,26,27)(H2,28,29,30);1H4;.
What are the key properties of [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane?
[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane has a molecular weight of 562.27 g/mol, XLogP of 1.67, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane is sourced from PubChem (CID 159191686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).