bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate

C33H31N7O14Zr — CID 139080647

IUPACbis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate
SMILESCc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.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/3C7H5NO4.2C6H8N2.2H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-5-3-2-4-6(7)8-5;;;/h3*1-3H,(H,9,10)(H,11,12);2*2-4H,1H3,(H2,7,8);2*1H2;/q;;;;;;;+4/p-4
InChIKeyZRZJVRPFXCCDNA-UHFFFAOYSA-J
MW840.87 g/mol
LogP-7.44
Rot. Bonds6

About bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate

bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate (PubChem CID 139080647) has the molecular formula C33H31N7O14Zr and a molecular weight of 840.87 g/mol. Its IUPAC name is bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate.

Molecular Properties

Compound Namebis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate
PubChem CID139080647
Molecular FormulaC33H31N7O14Zr
Molecular Weight840.87 g/mol
Exact Mass839.10
IUPAC Namebis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate
SMILESCc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.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/3C7H5NO4.2C6H8N2.2H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-5-3-2-4-6(7)8-5;;;/h3*1-3H,(H,9,10)(H,11,12);2*2-4H,1H3,(H2,7,8);2*1H2;/q;;;;;;;+4/p-4
InChIKeyZRZJVRPFXCCDNA-UHFFFAOYSA-J
XLogP-7.44
TPSA422.77 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 5-7.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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Frequently Asked Questions

What is the IUPAC name of bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate?
The IUPAC name of bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate (CID 139080647) is bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate.
What is the SMILES notation for bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate?
The canonical SMILES for bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate is Cc1cccc(N)[nH+]1.Cc1cccc(N)[nH+]1.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(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate?
The InChIKey is ZRZJVRPFXCCDNA-UHFFFAOYSA-J. The full InChI is InChI=1S/3C7H5NO4.2C6H8N2.2H2O.Zr/c3*9-6(10)4-2-1-3-5(8-4)7(11)12;2*1-5-3-2-4-6(7)8-5;;;/h3*1-3H,(H,9,10)(H,11,12);2*2-4H,1H3,(H2,7,8);2*1H2;/q;;;;;;;+4/p-4.
What are the key properties of bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate?
bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate has a molecular weight of 840.87 g/mol, XLogP of -7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylpyridin-1-ium-2-amine);tris(pyridine-2,6-dicarboxylate);zirconium(4+);dihydrate is sourced from PubChem (CID 139080647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).