dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate

C38H48Cl2Cu2N6O12 — CID 139177158

IUPACdicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate
SMILES[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1.[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1
InChIInChI=1S/2C19H25N3O2.2ClHO4.2Cu/c2*23-14-6-13-22(16-18-8-3-4-11-21-18)12-5-10-20-15-17-7-1-2-9-19(17)24;2*2-1(3,4)5;;/h2*1-4,7-9,11,15,23-24H,5-6,10,12-14,16H2;2*(H,2,3,4,5);;/q;;;;2*+2/p-4/b2*20-15+;;;;
InChIKeySIVOJLUOUILCKB-WDCLCNJTSA-J
MW978.83 g/mol
LogP-5.82
Rot. Bonds20

About dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate

dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate (PubChem CID 139177158) has the molecular formula C38H48Cl2Cu2N6O12 and a molecular weight of 978.83 g/mol. Its IUPAC name is dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate.

Molecular Properties

Compound Namedicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate
PubChem CID139177158
Molecular FormulaC38H48Cl2Cu2N6O12
Molecular Weight978.83 g/mol
Exact Mass976.13
IUPAC Namedicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate
SMILES[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1.[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1
InChIInChI=1S/2C19H25N3O2.2ClHO4.2Cu/c2*23-14-6-13-22(16-18-8-3-4-11-21-18)12-5-10-20-15-17-7-1-2-9-19(17)24;2*2-1(3,4)5;;/h2*1-4,7-9,11,15,23-24H,5-6,10,12-14,16H2;2*(H,2,3,4,5);;/q;;;;2*+2/p-4/b2*20-15+;;;;
InChIKeySIVOJLUOUILCKB-WDCLCNJTSA-J
XLogP-5.82
TPSA328.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.83
LogP ≤ 5-5.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
Dicopper;bis(2-[[[2-hydroxy-3-(trifluoromethyl)phenyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate);diacetate
CID 139170910
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Dicopper;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenolate);diperchlorate
CID 139057719
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(salicylidimino)propane-kappa^3^N,O,O']nickel(II) pyridine solvate
CID 139070495
(2,2'-Bipyridine-kappa^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-kappa^3^O,N,O']copper(II) dihydrate
CID 139072899
Di-mu-perchlorato-bis{mu-2-[(2-pyridyl)methylaminomethyl]phenolato)dicopper(II) acetonitrile disolvate
CID 139077077
[2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate
CID 139083818
ZINC;tris(dichloromethane);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);hydrate
CID 139126773
Dicopper;bis(2-[[methyl-[3-(pyridin-2-ylmethylamino)propyl]amino]methyl]phenolate);ditetrafluoroborate
CID 139134421

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate?
The IUPAC name of dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate (CID 139177158) is dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate.
What is the SMILES notation for dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate?
The canonical SMILES for dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate is [Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1.[O-]c1ccccc1/C=N/CCCN(CCCO)Cc1ccccn1.
What is the InChIKey of dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate?
The InChIKey is SIVOJLUOUILCKB-WDCLCNJTSA-J. The full InChI is InChI=1S/2C19H25N3O2.2ClHO4.2Cu/c2*23-14-6-13-22(16-18-8-3-4-11-21-18)12-5-10-20-15-17-7-1-2-9-19(17)24;2*2-1(3,4)5;;/h2*1-4,7-9,11,15,23-24H,5-6,10,12-14,16H2;2*(H,2,3,4,5);;/q;;;;2*+2/p-4/b2*20-15+;;;;.
What are the key properties of dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate?
dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate has a molecular weight of 978.83 g/mol, XLogP of -5.82, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[3-[3-hydroxypropyl(pyridin-2-ylmethyl)amino]propyliminomethyl]phenolate);diperchlorate is sourced from PubChem (CID 139177158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).