bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate

C23H29N9O16Zr — CID 139083394

IUPACbis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zr+4]
InChIInChI=1S/3C7H5NO4.2CH5N3.4H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*2-1(3)4;;;;;/h3*1-3H,(H,9,10)(H,11,12);2*(H5,2,3,4);4*1H2;/q;;;;;;;;;+4/p-4
InChIKeyOXSKLMLGULJQMG-UHFFFAOYSA-J
MW778.76 g/mol
LogP-15.84
Rot. Bonds6

About bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate

bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate (PubChem CID 139083394) has the molecular formula C23H29N9O16Zr and a molecular weight of 778.76 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate
PubChem CID139083394
Molecular FormulaC23H29N9O16Zr
Molecular Weight778.76 g/mol
Exact Mass777.08
IUPAC Namebis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zr+4]
InChIInChI=1S/3C7H5NO4.2CH5N3.4H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*2-1(3)4;;;;;/h3*1-3H,(H,9,10)(H,11,12);2*(H5,2,3,4);4*1H2;/q;;;;;;;;;+4/p-4
InChIKeyOXSKLMLGULJQMG-UHFFFAOYSA-J
XLogP-15.84
TPSA560.71 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.76
LogP ≤ 5-15.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567441
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 138403150
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 155289233
12-Oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CID 164607221
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;lutetium(3+)
CID 164664479
pyridine-2,6-dicarboxylato-2,6-bis(hydroxymethyl)pyridine-nickel(II) monohydrate
CID 139045390
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
CID 139064669
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine2,6-dicarboxylato)zincate(II) decahydrate
CID 139069358
Bis(2,4,6-triamino-1,3,5-triazin-1-ium) bis(pyridine-2,6-dicarboxylato-kappa^3^O,N,O')cadmate(II)
CID 139070014

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate?
The IUPAC name of bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate (CID 139083394) is bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate.
What is the SMILES notation for bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate?
The canonical SMILES for bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate is NC(N)=[NH2+].NC(N)=[NH2+].O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Zr+4].
What is the InChIKey of bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate?
The InChIKey is OXSKLMLGULJQMG-UHFFFAOYSA-J. The full InChI is InChI=1S/3C7H5NO4.2CH5N3.4H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*2-1(3)4;;;;;/h3*1-3H,(H,9,10)(H,11,12);2*(H5,2,3,4);4*1H2;/q;;;;;;;;;+4/p-4.
What are the key properties of bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate?
bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate has a molecular weight of 778.76 g/mol, XLogP of -15.84, 6 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);tris(pyridine-2,6-dicarboxylate);zirconium(4+);tetrahydrate is sourced from PubChem (CID 139083394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).