hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate

C18H24Fe4O42P6 — CID 91617566

IUPAChydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)OP(=O)([O-])O.O=P([O-])(O)OP(=O)([O-])O.O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/3C6H8O7.4Fe.3H4O7P2/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-8(2,3)7-9(4,5)6/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*(H2,1,2,3)(H2,4,5,6)/q;;;4*+3;;;/p-12
InChIKeySXAWSYZURCZSDX-UHFFFAOYSA-B
MW1321.57 g/mol
LogP-22.70
Rot. Bonds21

About hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate

hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate (PubChem CID 91617566) has the molecular formula C18H24Fe4O42P6 and a molecular weight of 1321.57 g/mol. Its IUPAC name is hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate.

Molecular Properties

Compound Namehydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate
PubChem CID91617566
Molecular FormulaC18H24Fe4O42P6
Molecular Weight1321.57 g/mol
Exact Mass1321.56
IUPAC Namehydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)OP(=O)([O-])O.O=P([O-])(O)OP(=O)([O-])O.O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[H+].[H+].[H+].[H+].[H+]
InChIInChI=1S/3C6H8O7.4Fe.3H4O7P2/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-8(2,3)7-9(4,5)6/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*(H2,1,2,3)(H2,4,5,6)/q;;;4*+3;;;/p-12
InChIKeySXAWSYZURCZSDX-UHFFFAOYSA-B
XLogP-22.70
TPSA817.37 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.57
LogP ≤ 5-22.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

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Related Compounds

trisodium;azane;2-hydroxypropane-1,2,3-tricarboxylate;phosphoric acid;dihydrate
CID 174861239
nonasodium;tris(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 172827703
sodium;2-hydroxypropane-1,2,3-tricarboxylate;nickel(2+)
CID 172852177
aluminum;sodium;2-hydroxypropane-1,2,3-tricarboxylate
CID 23327033
dipotassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate
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sodium;carbanide;2-hydroxypropane-1,2,3-tricarboxylate
CID 23509131
sodium;2-hydroxypropane-1,2,3-tricarboxylate;thorium(4+)
CID 3056942
potassium;trisodium;2-hydroxypropane-1,2,3-tricarboxylate;acetate;dihydrate
CID 173181052
hexapotassium;sodium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydroxide
CID 19774871
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924

Frequently Asked Questions

What is the IUPAC name of hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate?
The IUPAC name of hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate (CID 91617566) is hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate.
What is the SMILES notation for hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate?
The canonical SMILES for hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)OP(=O)([O-])O.O=P([O-])(O)OP(=O)([O-])O.O=P([O-])([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[H+].[H+].[H+].[H+].[H+].
What is the InChIKey of hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate?
The InChIKey is SXAWSYZURCZSDX-UHFFFAOYSA-B. The full InChI is InChI=1S/3C6H8O7.4Fe.3H4O7P2/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;3*1-8(2,3)7-9(4,5)6/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;3*(H2,1,2,3)(H2,4,5,6)/q;;;4*+3;;;/p-12.
What are the key properties of hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate?
hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate has a molecular weight of 1321.57 g/mol, XLogP of -22.70, 21 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;[hydroxy(oxido)phosphoryl] hydrogen phosphate;tris(2-hydroxypropane-1,2,3-tricarboxylate);tetrakis(iron(3+));phosphonato phosphate is sourced from PubChem (CID 91617566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).