bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate

C18H26N4O11 — CID 139070225

IUPACbis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1
InChIInChI=1S/2C7H5NO4.C4H10N2.3H2O/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;3*1H2
InChIKeyJTLVQMUJSLQAGL-UHFFFAOYSA-N
MW474.42 g/mol
LogP-7.06
Rot. Bonds4

About bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate

bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate (PubChem CID 139070225) has the molecular formula C18H26N4O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate.

Molecular Properties

Compound Namebis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate
PubChem CID139070225
Molecular FormulaC18H26N4O11
Molecular Weight474.42 g/mol
Exact Mass474.16
IUPAC Namebis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate
SMILESC1C[NH2+]CC[NH2+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1
InChIInChI=1S/2C7H5NO4.C4H10N2.3H2O/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;3*1H2
InChIKeyJTLVQMUJSLQAGL-UHFFFAOYSA-N
XLogP-7.06
TPSA308.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 5-7.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[2-[(6-Carboxy-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylic acid
CID 58567052
6-(Methylcarbamoyl)pyridine-2-carboxylic acid
CID 43558273
2,2'-Bipyridine-6,6'-dicarboxylic Acid
CID 9959961
4-(Methylamino)pyridine-2,6-dicarboxylic acid
CID 23422804
6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-4-mercapto-1-oxobutan-2-yl)carbamoyl)picolinic acid
CID 44417193
Pyridine, 2,6-dicarboxy-4-phenylamino-
CID 23422805
6,6'-(Azanediylbis(methylene))dipicolinic acid
CID 155126357
6-[[Carboxymethyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 101447146
6-[[(6-Carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
CID 132544561
6-[[[(1R)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164617954
6-[[[(1S)-1-carboxyethyl]-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164628260
6-(Phenylcarbamoyl)pyridine-2-carboxylic acid
CID 43558257

Frequently Asked Questions

What is the IUPAC name of bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate?
The IUPAC name of bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate (CID 139070225) is bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate.
What is the SMILES notation for bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate?
The canonical SMILES for bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate is C1C[NH2+]CC[NH2+]1.O.O.O.O=C([O-])c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.
What is the InChIKey of bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate?
The InChIKey is JTLVQMUJSLQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO4.C4H10N2.3H2O/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;3*1H2.
What are the key properties of bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate?
bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate has a molecular weight of 474.42 g/mol, XLogP of -7.06, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-carboxypyridine-2-carboxylate);piperazine-1,4-diium;trihydrate is sourced from PubChem (CID 139070225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).