2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate

C19H26ClCoN4O7 — CID 139055845

IUPAC2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
SMILESO.O.O.O=C([O-])CNCCCNCC(=O)[O-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H14N2O4.ClH.Co.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-6(11)4-8-2-1-3-9-5-7(12)13;;;;;/h1-8H;8-9H,1-5H2,(H,10,11)(H,12,13);1H;;3*1H2/q;;;+3;;;/p-3
InChIKeySKOLLDWBWJADQU-UHFFFAOYSA-K
MW516.82 g/mol
LogP-6.63
Rot. Bonds8

About 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate

2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate (PubChem CID 139055845) has the molecular formula C19H26ClCoN4O7 and a molecular weight of 516.82 g/mol. Its IUPAC name is 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate.

Molecular Properties

Compound Name2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
PubChem CID139055845
Molecular FormulaC19H26ClCoN4O7
Molecular Weight516.82 g/mol
Exact Mass516.08
IUPAC Name2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
SMILESO.O.O.O=C([O-])CNCCCNCC(=O)[O-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C7H14N2O4.ClH.Co.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-6(11)4-8-2-1-3-9-5-7(12)13;;;;;/h1-8H;8-9H,1-5H2,(H,10,11)(H,12,13);1H;;3*1H2/q;;;+3;;;/p-3
InChIKeySKOLLDWBWJADQU-UHFFFAOYSA-K
XLogP-6.63
TPSA224.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.82
LogP ≤ 5-6.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

copper;bis(1,10-phenanthroline);2-(4-sulfonatoanilino)acetate;dihydrate
CID 139080851
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
CID 139069035
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
CID 139059307
tris(1,3-diphenylpropane-1,3-dione);1,10-phenanthroline;terbium
CID 161336621
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
bis(1,10-phenanthroline);ruthenium
CID 15001085

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate?
The IUPAC name of 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate (CID 139055845) is 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate.
What is the SMILES notation for 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate?
The canonical SMILES for 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate is O.O.O.O=C([O-])CNCCCNCC(=O)[O-].[Cl-].[Co+3].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate?
The InChIKey is SKOLLDWBWJADQU-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H8N2.C7H14N2O4.ClH.Co.3H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-6(11)4-8-2-1-3-9-5-7(12)13;;;;;/h1-8H;8-9H,1-5H2,(H,10,11)(H,12,13);1H;;3*1H2/q;;;+3;;;/p-3.
What are the key properties of 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate?
2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate has a molecular weight of 516.82 g/mol, XLogP of -6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate is sourced from PubChem (CID 139055845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).