bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate

C34H50N8O21 — CID 139069213

IUPACbis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate
SMILESO.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.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+]
InChIInChI=1S/4C7H5NO4.2C3H10N2.5H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-2-1-3-5;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-5H2;5*1H2
InChIKeyHZLTXOBUAMZVAR-UHFFFAOYSA-N
MW906.81 g/mol
LogP-11.83
Rot. Bonds12

About bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate

bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate (PubChem CID 139069213) has the molecular formula C34H50N8O21 and a molecular weight of 906.81 g/mol. Its IUPAC name is bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate.

Molecular Properties

Compound Namebis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate
PubChem CID139069213
Molecular FormulaC34H50N8O21
Molecular Weight906.81 g/mol
Exact Mass906.31
IUPAC Namebis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate
SMILESO.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.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+]
InChIInChI=1S/4C7H5NO4.2C3H10N2.5H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-2-1-3-5;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-5H2;5*1H2
InChIKeyHZLTXOBUAMZVAR-UHFFFAOYSA-N
XLogP-11.83
TPSA629.34 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.81
LogP ≤ 5-11.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
CID 22355148
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
CID 129269229
H4octapa
CID 58567075
Vanadium picolinate
CID 129717522
6-[6-[[6-(6-Carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid
CID 11541672
Europium(3+);tris(pyridine-2,6-dicarboxylate)
CID 15787725
6-[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
CID 91163878
Calcium-dipicolinat-sesquihydrat
CID 129655071
Strontium 6-carboxypicolinate tetrahydrate
CID 129655637
Chromium chromium picolinate
CID 129712025

Frequently Asked Questions

What is the IUPAC name of bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate?
The IUPAC name of bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate (CID 139069213) is bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate.
What is the SMILES notation for bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate?
The canonical SMILES for bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate is 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.[NH3+]CCC[NH3+].[NH3+]CCC[NH3+].
What is the InChIKey of bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate?
The InChIKey is HZLTXOBUAMZVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H5NO4.2C3H10N2.5H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*4-2-1-3-5;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-5H2;5*1H2.
What are the key properties of bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate?
bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate has a molecular weight of 906.81 g/mol, XLogP of -11.83, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-azaniumylpropylazanium);bis(6-carboxypyridine-2-carboxylate);pyridine-2,6-dicarboxylate;pyridine-2,6-dicarboxylic acid;pentahydrate is sourced from PubChem (CID 139069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).