cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate

C16H20CdN4O6 — CID 139151242

IUPACcadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
SMILESO.O.O=C([O-])c1cccc(CNCCNCc2cccc(C(=O)[O-])n2)n1.[Cd+2]
InChIInChI=1S/C16H18N4O4.Cd.2H2O/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);;2*1H2/q;+2;;/p-2
InChIKeySZBFAKWBISSGOG-UHFFFAOYSA-L
MW476.77 g/mol
LogP-3.57
Rot. Bonds9

About cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate

cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate (PubChem CID 139151242) has the molecular formula C16H20CdN4O6 and a molecular weight of 476.77 g/mol. Its IUPAC name is cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate.

Molecular Properties

Compound Namecadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
PubChem CID139151242
Molecular FormulaC16H20CdN4O6
Molecular Weight476.77 g/mol
Exact Mass478.04
IUPAC Namecadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
SMILESO.O.O=C([O-])c1cccc(CNCCNCc2cccc(C(=O)[O-])n2)n1.[Cd+2]
InChIInChI=1S/C16H18N4O4.Cd.2H2O/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);;2*1H2/q;+2;;/p-2
InChIKeySZBFAKWBISSGOG-UHFFFAOYSA-L
XLogP-3.57
TPSA193.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.77
LogP ≤ 5-3.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate with MolForge

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Related Compounds

6-[[2-(carbamoylamino)ethylamino]methyl]pyridine-2-carboxylic acid
CID 106904907
methyl 6-[[2-[(6-methyl-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate
CID 170119871
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
CID 139144002
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
trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 102087870
lithium 6-(sulfomethyl)pyridine-2-carboxylate
CID 102529660
6-[(3-hydroxybutylamino)methyl]pyridine-2-carboxylic acid
CID 106904745
6-[(2-phenoxyethylamino)methyl]pyridine-2-carboxylic acid
CID 106904547
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904670
cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139203405

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate?
The IUPAC name of cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate (CID 139151242) is cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate.
What is the SMILES notation for cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate?
The canonical SMILES for cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate is O.O.O=C([O-])c1cccc(CNCCNCc2cccc(C(=O)[O-])n2)n1.[Cd+2].
What is the InChIKey of cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate?
The InChIKey is SZBFAKWBISSGOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H18N4O4.Cd.2H2O/c21-15(22)13-5-1-3-11(19-13)9-17-7-8-18-10-12-4-2-6-14(20-12)16(23)24;;;/h1-6,17-18H,7-10H2,(H,21,22)(H,23,24);;2*1H2/q;+2;;/p-2.
What are the key properties of cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate?
cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate has a molecular weight of 476.77 g/mol, XLogP of -3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate is sourced from PubChem (CID 139151242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).