trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

C21H15N4Na3O6 — CID 102087870

IUPACtrisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(CN(Cc2cccc(C(=O)[O-])n2)Cc2cccc(C(=O)[O-])n2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H18N4O6.3Na/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);;;/q;3*+1/p-3
InChIKeyZULUTUKLTHWGQU-UHFFFAOYSA-K
MW488.34 g/mol
LogP-10.82
Rot. Bonds9

About trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate

trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 102087870) has the molecular formula C21H15N4Na3O6 and a molecular weight of 488.34 g/mol. Its IUPAC name is trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametrisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
PubChem CID102087870
Molecular FormulaC21H15N4Na3O6
Molecular Weight488.34 g/mol
Exact Mass488.07
IUPAC Nametrisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(CN(Cc2cccc(C(=O)[O-])n2)Cc2cccc(C(=O)[O-])n2)n1.[Na+].[Na+].[Na+]
InChIInChI=1S/C21H18N4O6.3Na/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);;;/q;3*+1/p-3
InChIKeyZULUTUKLTHWGQU-UHFFFAOYSA-K
XLogP-10.82
TPSA162.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 5-10.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[[[3,5-bis[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]phenyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 122214816
bis(iron(3+));tris(pyridine-2,6-dicarboxylate)
CID 19108177
tris(pyridine-2,6-dicarboxylate);bis(ruthenium(3+))
CID 161281682
calcium pyridine-2,6-dicarboxylate
CID 11708274
6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
CID 164992352
lithium 6-(sulfomethyl)pyridine-2-carboxylate
CID 102529660
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
CID 139144002
2-[(6-carbamoyl-2-pyridinyl)methyl-(carboxymethyl)amino]acetic acid
CID 102443187
cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
CID 139151242
cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139203405
6-[[bis(cyanomethyl)amino]methyl]pyridine-2-carbohydrazide
CID 106909021
2-[[6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 14975255

Frequently Asked Questions

What is the IUPAC name of trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate (CID 102087870) is trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is O=C([O-])c1cccc(CN(Cc2cccc(C(=O)[O-])n2)Cc2cccc(C(=O)[O-])n2)n1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is ZULUTUKLTHWGQU-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H18N4O6.3Na/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);;;/q;3*+1/p-3.
What are the key properties of trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate?
trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 488.34 g/mol, XLogP of -10.82, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 102087870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).