acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate

C27H25FeN4O12 — CID 139083723

IUPACacridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/C13H10N2.2C7H5NO4.Fe.4H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3
InChIKeySUIHOSBJJUWTDC-UHFFFAOYSA-K
MW653.36 g/mol
LogP-5.29
Rot. Bonds4

About acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate

acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate (PubChem CID 139083723) has the molecular formula C27H25FeN4O12 and a molecular weight of 653.36 g/mol. Its IUPAC name is acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate.

Molecular Properties

Compound Nameacridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate
PubChem CID139083723
Molecular FormulaC27H25FeN4O12
Molecular Weight653.36 g/mol
Exact Mass653.08
IUPAC Nameacridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3]
InChIInChI=1S/C13H10N2.2C7H5NO4.Fe.4H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3
InChIKeySUIHOSBJJUWTDC-UHFFFAOYSA-K
XLogP-5.29
TPSA352.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.36
LogP ≤ 5-5.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,9-Dimethyl-1,10-phenanthrolinium bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')ferrate(III) dihydrate
CID 139072170
2,9-Dimethyl-1,10-phenanthrolinium dioxo(pyridine-2,6-dicarboxylato)vanadate(V) monohydrate
CID 139072259
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)chromium(III) tetrahydrate
CID 139074502
Acridinium (6-carboxypyridine-2-carboxylato)(pyridine-2,6-dicarboxylato)zincate(II) pentahydrate
CID 139076248
4-(4-Pyridyl)pyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III) tetrahydrate
CID 139078713
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)nickelate(II) trihydrate
CID 139078943
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
CID 139079946
Bis(8-hydroxy-2-methylquinolinium) bis(pyridine-2,6-dicarboxylato)nickelate(II) methanol monosolvate monohydrate
CID 139081424
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)manganate(II) trihydrate
CID 139082118
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato)zincate(II) trihydrate
CID 139083399
(Acridine-kappaN)(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)palladium(II)
CID 139083449
Dianilinium bis(pyridine-2,6-dicarboxylato-kappa^3^O^2^,N,O^6^)cuprate(II) hexahydrate
CID 139084359

Frequently Asked Questions

What is the IUPAC name of acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The IUPAC name of acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate (CID 139083723) is acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate.
What is the SMILES notation for acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The canonical SMILES for acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate is Nc1c2ccccc2[nH+]c2ccccc12.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Fe+3].
What is the InChIKey of acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate?
The InChIKey is SUIHOSBJJUWTDC-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H10N2.2C7H5NO4.Fe.4H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;;/h1-8H,(H2,14,15);2*1-3H,(H,9,10)(H,11,12);;4*1H2/q;;;+3;;;;/p-3.
What are the key properties of acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate?
acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate has a molecular weight of 653.36 g/mol, XLogP of -5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acridin-10-ium-9-amine;iron(3+);bis(pyridine-2,6-dicarboxylate);tetrahydrate is sourced from PubChem (CID 139083723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).