6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate

C21H20N4O7 — CID 139136669

IUPAC6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate
SMILESO.O=C([O-])c1cccc(C[NH+](Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C21H18N4O6.H2O/c26-19(27)16-7-1-4-13(22-16)10-25(11-14-5-2-8-17(23-14)20(28)29)12-15-6-3-9-18(24-15)21(30)31;/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31);1H2
InChIKeyADUWYTNCCBGDQU-UHFFFAOYSA-N
MW440.41 g/mol
LogP-1.41
Rot. Bonds9

About 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate

6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate (PubChem CID 139136669) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate.

Molecular Properties

Compound Name6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate
PubChem CID139136669
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate
SMILESO.O=C([O-])c1cccc(C[NH+](Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C21H18N4O6.H2O/c26-19(27)16-7-1-4-13(22-16)10-25(11-14-5-2-8-17(23-14)20(28)29)12-15-6-3-9-18(24-15)21(30)31;/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31);1H2
InChIKeyADUWYTNCCBGDQU-UHFFFAOYSA-N
XLogP-1.41
TPSA189.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Chromium(III) picolinate
CID 151932
Chromium picolinate monohydrate
CID 22833491
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
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
6-(Cyclohexylcarbamoyl)pyridine-2-carboxylic acid
CID 43558256

Frequently Asked Questions

What is the IUPAC name of 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate?
The IUPAC name of 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate (CID 139136669) is 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate.
What is the SMILES notation for 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate?
The canonical SMILES for 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate is O.O=C([O-])c1cccc(C[NH+](Cc2cccc(C(=O)O)n2)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate?
The InChIKey is ADUWYTNCCBGDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6.H2O/c26-19(27)16-7-1-4-13(22-16)10-25(11-14-5-2-8-17(23-14)20(28)29)12-15-6-3-9-18(24-15)21(30)31;/h1-9H,10-12H2,(H,26,27)(H,28,29)(H,30,31);1H2.
What are the key properties of 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate?
6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate has a molecular weight of 440.41 g/mol, XLogP of -1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis[(6-carboxy-2-pyridinyl)methyl]azaniumyl]methyl]pyridine-2-carboxylate;hydrate is sourced from PubChem (CID 139136669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).