copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate

C14H19Cl2CuN5O8 — CID 139143990

IUPACcopper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate
SMILESCC#N.Cn1ccnc1CNCCc1ccccn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16N4.C2H3N.2ClHO4.Cu/c1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;1-2-3;2*2-1(3,4)5;/h2-4,6,8-9,13H,5,7,10H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyOLQICJRVKDMTNI-UHFFFAOYSA-L
MW519.79 g/mol
LogP-7.84
Rot. Bonds5

About copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate

copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate (PubChem CID 139143990) has the molecular formula C14H19Cl2CuN5O8 and a molecular weight of 519.79 g/mol. Its IUPAC name is copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate.

Molecular Properties

Compound Namecopper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate
PubChem CID139143990
Molecular FormulaC14H19Cl2CuN5O8
Molecular Weight519.79 g/mol
Exact Mass517.99
IUPAC Namecopper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate
SMILESCC#N.Cn1ccnc1CNCCc1ccccn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C12H16N4.C2H3N.2ClHO4.Cu/c1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;1-2-3;2*2-1(3,4)5;/h2-4,6,8-9,13H,5,7,10H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyOLQICJRVKDMTNI-UHFFFAOYSA-L
XLogP-7.84
TPSA251.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.79
LogP ≤ 5-7.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate?
The IUPAC name of copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate (CID 139143990) is copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate.
What is the SMILES notation for copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate?
The canonical SMILES for copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate is CC#N.Cn1ccnc1CNCCc1ccccn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate?
The InChIKey is OLQICJRVKDMTNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16N4.C2H3N.2ClHO4.Cu/c1-16-9-8-15-12(16)10-13-7-5-11-4-2-3-6-14-11;1-2-3;2*2-1(3,4)5;/h2-4,6,8-9,13H,5,7,10H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate?
copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate has a molecular weight of 519.79 g/mol, XLogP of -7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate is sourced from PubChem (CID 139143990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).