manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate

C18H30MnN4O14 — CID 139070232

IUPACmanganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Mn+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Mn.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;6*1H2/q;;;+2;;;;;;/p-2
InChIKeyXAHBVSOPJKKMEV-UHFFFAOYSA-L
MW581.39 g/mol
LogP-12.21
Rot. Bonds4

About manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate

manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate (PubChem CID 139070232) has the molecular formula C18H30MnN4O14 and a molecular weight of 581.39 g/mol. Its IUPAC name is manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate.

Molecular Properties

Compound Namemanganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate
PubChem CID139070232
Molecular FormulaC18H30MnN4O14
Molecular Weight581.39 g/mol
Exact Mass581.11
IUPAC Namemanganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Mn+2]
InChIInChI=1S/2C7H5NO4.C4H10N2.Mn.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;6*1H2/q;;;+2;;;;;;/p-2
InChIKeyXAHBVSOPJKKMEV-UHFFFAOYSA-L
XLogP-12.21
TPSA408.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.39
LogP ≤ 5-12.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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 135567230
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

Frequently Asked Questions

What is the IUPAC name of manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The IUPAC name of manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate (CID 139070232) is manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate.
What is the SMILES notation for manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The canonical SMILES for manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate is C1C[NH2+]CC[NH2+]1.O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Mn+2].
What is the InChIKey of manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
The InChIKey is XAHBVSOPJKKMEV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NO4.C4H10N2.Mn.6H2O/c2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-6-4-3-5-1;;;;;;;/h2*1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;;6*1H2/q;;;+2;;;;;;/p-2.
What are the key properties of manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate?
manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate has a molecular weight of 581.39 g/mol, XLogP of -12.21, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);piperazine-1,4-diium;bis(pyridine-2,6-dicarboxylate);hexahydrate is sourced from PubChem (CID 139070232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).