acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate

C24H35CoN8O2 — CID 139078648

IUPACacetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate
SMILESCC#N.CC[N+](CC)(CC)CC.O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Co+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C8H20N.C2H3N.4CN.Co.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-9(6-2,7-3)8-4;1-2-3;4*1-2;;;/h1-8H;5-8H2,1-4H3;1H3;;;;;;2*1H2/q;+1;;4*-1;+3;;
InChIKeyHDVYZKBHQLYTGB-UHFFFAOYSA-N
MW526.53 g/mol
LogP3.29
Rot. Bonds5

About acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate

acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate (PubChem CID 139078648) has the molecular formula C24H35CoN8O2 and a molecular weight of 526.53 g/mol. Its IUPAC name is acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate.

Molecular Properties

Compound Nameacetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate
PubChem CID139078648
Molecular FormulaC24H35CoN8O2
Molecular Weight526.53 g/mol
Exact Mass526.22
IUPAC Nameacetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate
SMILESCC#N.CC[N+](CC)(CC)CC.O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Co+3].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C10H8N2.C8H20N.C2H3N.4CN.Co.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-9(6-2,7-3)8-4;1-2-3;4*1-2;;;/h1-8H;5-8H2,1-4H3;1H3;;;;;;2*1H2/q;+1;;4*-1;+3;;
InChIKeyHDVYZKBHQLYTGB-UHFFFAOYSA-N
XLogP3.29
TPSA207.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate?
The IUPAC name of acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate (CID 139078648) is acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate.
What is the SMILES notation for acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate?
The canonical SMILES for acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate is CC#N.CC[N+](CC)(CC)CC.O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Co+3].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate?
The InChIKey is HDVYZKBHQLYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C8H20N.C2H3N.4CN.Co.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-9(6-2,7-3)8-4;1-2-3;4*1-2;;;/h1-8H;5-8H2,1-4H3;1H3;;;;;;2*1H2/q;+1;;4*-1;+3;;.
What are the key properties of acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate?
acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate has a molecular weight of 526.53 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;cobalt(3+);2-pyridin-2-ylpyridine;tetraethylazanium;tetracyanide;dihydrate is sourced from PubChem (CID 139078648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).