tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride

C28H36Cl2N8O9 — CID 67807384

IUPACtetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride
SMILESCNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.Cl.Cl.O
InChIInChI=1S/4C7H8N2O2.2ClH.H2O/c4*1-8-6-5(7(10)11)3-2-4-9-6;;;/h4*2-4H,1H3,(H,8,9)(H,10,11);2*1H;1H2
InChIKeyYBBCVBAKAMKAOI-UHFFFAOYSA-N
MW699.55 g/mol
LogP3.30
Rot. Bonds8

About tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride

tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride (PubChem CID 67807384) has the molecular formula C28H36Cl2N8O9 and a molecular weight of 699.55 g/mol. Its IUPAC name is tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride.

Molecular Properties

Compound Nametetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride
PubChem CID67807384
Molecular FormulaC28H36Cl2N8O9
Molecular Weight699.55 g/mol
Exact Mass698.20
IUPAC Nametetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride
SMILESCNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.Cl.Cl.O
InChIInChI=1S/4C7H8N2O2.2ClH.H2O/c4*1-8-6-5(7(10)11)3-2-4-9-6;;;/h4*2-4H,1H3,(H,8,9)(H,10,11);2*1H;1H2
InChIKeyYBBCVBAKAMKAOI-UHFFFAOYSA-N
XLogP3.30
TPSA280.38 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.55
LogP ≤ 53.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride?
The IUPAC name of tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride (CID 67807384) is tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride.
What is the SMILES notation for tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride?
The canonical SMILES for tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride is CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.CNc1ncccc1C(=O)O.Cl.Cl.O.
What is the InChIKey of tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride?
The InChIKey is YBBCVBAKAMKAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H8N2O2.2ClH.H2O/c4*1-8-6-5(7(10)11)3-2-4-9-6;;;/h4*2-4H,1H3,(H,8,9)(H,10,11);2*1H;1H2.
What are the key properties of tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride?
tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride has a molecular weight of 699.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-(methylamino)pyridine-3-carboxylic acid);hydrate;dihydrochloride is sourced from PubChem (CID 67807384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).