zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate

C18H26Cl2N4O10Zn — CID 139059965

IUPACzinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate
SMILESCC#N.O.OCCN(CCc1ccccn1)CCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C16H21N3O.C2H3N.2ClHO4.H2O.Zn/c20-14-13-19(11-7-15-5-1-3-9-17-15)12-8-16-6-2-4-10-18-16;1-2-3;2*2-1(3,4)5;;/h1-6,9-10,20H,7-8,11-14H2;1H3;2*(H,2,3,4,5);1H2;/q;;;;;+2/p-2
InChIKeyZAVQCACFVFTIAJ-UHFFFAOYSA-L
MW594.72 g/mol
LogP-8.25
Rot. Bonds8

About zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate

zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate (PubChem CID 139059965) has the molecular formula C18H26Cl2N4O10Zn and a molecular weight of 594.72 g/mol. Its IUPAC name is zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate.

Molecular Properties

Compound Namezinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate
PubChem CID139059965
Molecular FormulaC18H26Cl2N4O10Zn
Molecular Weight594.72 g/mol
Exact Mass592.03
IUPAC Namezinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate
SMILESCC#N.O.OCCN(CCc1ccccn1)CCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2]
InChIInChI=1S/C16H21N3O.C2H3N.2ClHO4.H2O.Zn/c20-14-13-19(11-7-15-5-1-3-9-17-15)12-8-16-6-2-4-10-18-16;1-2-3;2*2-1(3,4)5;;/h1-6,9-10,20H,7-8,11-14H2;1H3;2*(H,2,3,4,5);1H2;/q;;;;;+2/p-2
InChIKeyZAVQCACFVFTIAJ-UHFFFAOYSA-L
XLogP-8.25
TPSA289.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 5-8.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

zinc;2-pyridin-2-yl-N,N-bis(2-pyridin-2-ylethyl)ethanamine;diperchlorate
CID 139055995
2-(dimethylamino)ethanol;ethane;2-pyridin-2-ylethanol
CID 168995371
tris(acetonitrile);lutetium(3+);bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);triiodide
CID 139129489
3-[methyl(2-pyridin-2-ylethyl)amino]propan-1-ol
CID 43393524
N-[dideuterio(pyridin-2-yl)methyl]-N-ethyl-2-pyridin-2-ylethanamine
CID 101128708
ethane;N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172838
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
N'-butyl-N'-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 63761672
1-cyano-N-methyl-N-(2-pyridin-2-ylethyl)methanesulfonamide
CID 60677937
ethane;pyridin-2-ylmethanol
CID 91461493

Frequently Asked Questions

What is the IUPAC name of zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate?
The IUPAC name of zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate (CID 139059965) is zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate.
What is the SMILES notation for zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate?
The canonical SMILES for zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate is CC#N.O.OCCN(CCc1ccccn1)CCc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate?
The InChIKey is ZAVQCACFVFTIAJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H21N3O.C2H3N.2ClHO4.H2O.Zn/c20-14-13-19(11-7-15-5-1-3-9-17-15)12-8-16-6-2-4-10-18-16;1-2-3;2*2-1(3,4)5;;/h1-6,9-10,20H,7-8,11-14H2;1H3;2*(H,2,3,4,5);1H2;/q;;;;;+2/p-2.
What are the key properties of zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate?
zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate has a molecular weight of 594.72 g/mol, XLogP of -8.25, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;acetonitrile;2-[bis(2-pyridin-2-ylethyl)amino]ethanol;diperchlorate;hydrate is sourced from PubChem (CID 139059965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).