copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate

C21H27Cl2CuN7O8 — CID 139159336

IUPACcopper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate
SMILESCC#N.Cn1ccnc1CN(CCNCc1ccccn1)Cc1ccccn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H24N6.C2H3N.2ClHO4.Cu/c1-24-12-11-23-19(24)16-25(15-18-7-3-5-9-22-18)13-10-20-14-17-6-2-4-8-21-17;1-2-3;2*2-1(3,4)5;/h2-9,11-12,20H,10,13-16H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyCDTAYSJKADYJJQ-UHFFFAOYSA-L
MW639.94 g/mol
LogP-6.98
Rot. Bonds9

About copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate

copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate (PubChem CID 139159336) has the molecular formula C21H27Cl2CuN7O8 and a molecular weight of 639.94 g/mol. Its IUPAC name is copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate.

Molecular Properties

Compound Namecopper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate
PubChem CID139159336
Molecular FormulaC21H27Cl2CuN7O8
Molecular Weight639.94 g/mol
Exact Mass638.06
IUPAC Namecopper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate
SMILESCC#N.Cn1ccnc1CN(CCNCc1ccccn1)Cc1ccccn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H24N6.C2H3N.2ClHO4.Cu/c1-24-12-11-23-19(24)16-25(15-18-7-3-5-9-22-18)13-10-20-14-17-6-2-4-8-21-17;1-2-3;2*2-1(3,4)5;/h2-9,11-12,20H,10,13-16H2,1H3;1H3;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyCDTAYSJKADYJJQ-UHFFFAOYSA-L
XLogP-6.98
TPSA267.14 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.94
LogP ≤ 5-6.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;N,N-bis[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-ylmethanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343661
[Pt(tpy)(MeIm)](ClO4)2.CH3CN
CID 139055029
copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate
CID 139064910
Bis[(imidazol-4-ylmethyl)(2-pyridylmethyl)amine-kappa^3^N,N',N'']nickel(II) dichloride dihydrate
CID 139069737
(Ethylenediamine-kappa^2^N,N)bis[2-(pyridin-2-yl-kappaN)-1,3-imidazol-1-ido-kappaN^1^]cobalt(III) nitrate monohydrate
CID 139084452
copper;acetonitrile;2-(1H-imidazol-4-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine;diperchlorate
CID 139127349
Bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide
CID 139132231
manganese(III)oxoacetatodimer
CID 139133294
manganese(III,IV)dioxodimer
CID 139133295
copper;acetonitrile;N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-2-ylethanamine;diperchlorate
CID 139143990
Acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate
CID 139149960
Acetonitrile;1,7-bis(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane;cobalt(2+);diperchlorate
CID 139156194

Frequently Asked Questions

What is the IUPAC name of copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate?
The IUPAC name of copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate (CID 139159336) is copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate.
What is the SMILES notation for copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate?
The canonical SMILES for copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate is CC#N.Cn1ccnc1CN(CCNCc1ccccn1)Cc1ccccn1.[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]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate?
The InChIKey is CDTAYSJKADYJJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H24N6.C2H3N.2ClHO4.Cu/c1-24-12-11-23-19(24)16-25(15-18-7-3-5-9-22-18)13-10-20-14-17-6-2-4-8-21-17;1-2-3;2*2-1(3,4)5;/h2-9,11-12,20H,10,13-16H2,1H3;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]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate?
copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate has a molecular weight of 639.94 g/mol, XLogP of -6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate is sourced from PubChem (CID 139159336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).