cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide

C17H19Cl2CoN7O2 — CID 71477661

IUPACcobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide
SMILESC1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1.[Cl-].[Cl-].[Co+2].[OH-]
InChIInChI=1S/C17H18N7O.2ClH.Co.H2O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16;;;;/h1-2,4-13H,3,14-15H2;2*1H;;1H2/q+1;;;+2;/p-3
InChIKeyQUQPHOKDLGOFKB-UHFFFAOYSA-K
MW483.23 g/mol
LogP-4.85
Rot. Bonds7

About cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide

cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide (PubChem CID 71477661) has the molecular formula C17H19Cl2CoN7O2 and a molecular weight of 483.23 g/mol. Its IUPAC name is cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide.

Molecular Properties

Compound Namecobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide
PubChem CID71477661
Molecular FormulaC17H19Cl2CoN7O2
Molecular Weight483.23 g/mol
Exact Mass482.03
IUPAC Namecobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide
SMILESC1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1.[Cl-].[Cl-].[Co+2].[OH-]
InChIInChI=1S/C17H18N7O.2ClH.Co.H2O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16;;;;/h1-2,4-13H,3,14-15H2;2*1H;;1H2/q+1;;;+2;/p-3
InChIKeyQUQPHOKDLGOFKB-UHFFFAOYSA-K
XLogP-4.85
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.23
LogP ≤ 5-4.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide?
The IUPAC name of cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide (CID 71477661) is cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide.
What is the SMILES notation for cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide?
The canonical SMILES for cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide is C1=N[N+](C(COCc2ccncc2)(n2cccn2)n2cccn2)=CC1.[Cl-].[Cl-].[Co+2].[OH-].
What is the InChIKey of cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide?
The InChIKey is QUQPHOKDLGOFKB-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H18N7O.2ClH.Co.H2O/c1-6-19-22(11-1)17(23-12-2-7-20-23,24-13-3-8-21-24)15-25-14-16-4-9-18-10-5-16;;;;/h1-2,4-13H,3,14-15H2;2*1H;;1H2/q+1;;;+2;/p-3.
What are the key properties of cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide?
cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide has a molecular weight of 483.23 g/mol, XLogP of -4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);4-[[2-(4H-pyrazol-1-ium-1-yl)-2,2-di(pyrazol-1-yl)ethoxy]methyl]pyridine;dichloride;hydroxide is sourced from PubChem (CID 71477661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).