hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate

C44H55Mn2N23O29 — CID 139060538

IUPAChydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.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.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[H+].[Mn+3].[Mn+3].[OH-].[OH-]
InChIInChI=1S/5C7H5NO4.3C3H6N6.2Mn.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+3;;;;;;;;;/p-6
InChIKeyFNQZBHPDHXWURZ-UHFFFAOYSA-H
MW1479.93 g/mol
LogP-20.19
Rot. Bonds10

About hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate

hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate (PubChem CID 139060538) has the molecular formula C44H55Mn2N23O29 and a molecular weight of 1479.93 g/mol. Its IUPAC name is hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate.

Molecular Properties

Compound Namehydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate
PubChem CID139060538
Molecular FormulaC44H55Mn2N23O29
Molecular Weight1479.93 g/mol
Exact Mass1479.23
IUPAC Namehydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate
SMILESNc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.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.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[H+].[Mn+3].[Mn+3].[OH-].[OH-]
InChIInChI=1S/5C7H5NO4.3C3H6N6.2Mn.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+3;;;;;;;;;/p-6
InChIKeyFNQZBHPDHXWURZ-UHFFFAOYSA-H
XLogP-20.19
TPSA1094.53 Ų
H-Bond Donors11
H-Bond Acceptors40
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.93
LogP ≤ 5-20.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1040

Analyze hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate?
The IUPAC name of hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate (CID 139060538) is hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate.
What is the SMILES notation for hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate?
The canonical SMILES for hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate is Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.Nc1nc(N)[nH+]c(N)n1.O.O.O.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.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[H+].[Mn+3].[Mn+3].[OH-].[OH-].
What is the InChIKey of hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate?
The InChIKey is FNQZBHPDHXWURZ-UHFFFAOYSA-H. The full InChI is InChI=1S/5C7H5NO4.3C3H6N6.2Mn.9H2O/c5*9-6(10)4-2-1-3-5(8-4)7(11)12;3*4-1-7-2(5)9-3(6)8-1;;;;;;;;;;;/h5*1-3H,(H,9,10)(H,11,12);3*(H6,4,5,6,7,8,9);;;9*1H2/q;;;;;;;;2*+3;;;;;;;;;/p-6.
What are the key properties of hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate?
hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate has a molecular weight of 1479.93 g/mol, XLogP of -20.19, 10 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;bis(manganese(3+));tetrakis(pyridine-2,6-dicarboxylate);pyridine-2,6-dicarboxylic acid;tris(1,3,5-triazin-1-ium-2,4,6-triamine);dihydroxide;heptahydrate is sourced from PubChem (CID 139060538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).