[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate

C24H27N5O15Zr — CID 139081132

IUPAC[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate
SMILESC[C@H]([NH3+])C[NH3+].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.C3H10N2.3H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;1-3(5)2-4;;;;/h3*1-3H,(H,9,10)(H,11,12);3H,2,4-5H2,1H3;3*1H2;/q;;;;;;;+4/p-4/t;;;3-;;;;/m...0..../s1
InChIKeyQBKYETAZEZEBMZ-FXOPYFAXSA-J
MW716.72 g/mol
LogP-11.19
Rot. Bonds7

About [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate

[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate (PubChem CID 139081132) has the molecular formula C24H27N5O15Zr and a molecular weight of 716.72 g/mol. Its IUPAC name is [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate.

Molecular Properties

Compound Name[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate
PubChem CID139081132
Molecular FormulaC24H27N5O15Zr
Molecular Weight716.72 g/mol
Exact Mass715.06
IUPAC Name[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate
SMILESC[C@H]([NH3+])C[NH3+].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.C3H10N2.3H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;1-3(5)2-4;;;;/h3*1-3H,(H,9,10)(H,11,12);3H,2,4-5H2,1H3;3*1H2;/q;;;;;;;+4/p-4/t;;;3-;;;;/m...0..../s1
InChIKeyQBKYETAZEZEBMZ-FXOPYFAXSA-J
XLogP-11.19
TPSA429.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.72
LogP ≤ 5-11.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Erbium(3+);tris(pyridine-2,6-dicarboxylate);pentakis(triethylazanium);bis(trifluoromethanesulfonate)
CID 168343990
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-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(4+)
CID 134817534
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817536
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]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817539
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817542
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567231
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567436
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4-diaza-7-azanidacyclonon-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567441

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate?
The IUPAC name of [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate (CID 139081132) is [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate.
What is the SMILES notation for [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate?
The canonical SMILES for [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate is C[C@H]([NH3+])C[NH3+].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 [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate?
The InChIKey is QBKYETAZEZEBMZ-FXOPYFAXSA-J. The full InChI is InChI=1S/3C7H5NO4.C3H10N2.3H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;1-3(5)2-4;;;;/h3*1-3H,(H,9,10)(H,11,12);3H,2,4-5H2,1H3;3*1H2;/q;;;;;;;+4/p-4/t;;;3-;;;;/m...0..../s1.
What are the key properties of [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate?
[(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate has a molecular weight of 716.72 g/mol, XLogP of -11.19, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-azaniumylpropan-2-yl]azanium;tris(pyridine-2,6-dicarboxylate);zirconium(4+);trihydrate is sourced from PubChem (CID 139081132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).