dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate

C46H52Cl4Cu2N8O20 — CID 139041464

IUPACdicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate
SMILESCO.CO.C[C@@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.C[C@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H22N4O.2CH4O.4ClHO4.2Cu/c2*1-22(21-11-5-7-13-26-21,17-24-15-19-9-4-6-12-25-19)16-23-14-18-8-2-3-10-20(18)27;2*1-2;4*2-1(3,4)5;;/h2*2-15,27H,16-17H2,1H3;2*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4/b2*23-14+,24-15+;;;;;;;;/t2*22-;;;;;;;;/m10......../s1
InChIKeyVSKDLEQVEQARGH-BGTIPNCQSA-J
MW1305.86 g/mol
LogP-14.88
Rot. Bonds14

About dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate

dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate (PubChem CID 139041464) has the molecular formula C46H52Cl4Cu2N8O20 and a molecular weight of 1305.86 g/mol. Its IUPAC name is dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate.

Molecular Properties

Compound Namedicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate
PubChem CID139041464
Molecular FormulaC46H52Cl4Cu2N8O20
Molecular Weight1305.86 g/mol
Exact Mass1302.06
IUPAC Namedicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate
SMILESCO.CO.C[C@@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.C[C@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C22H22N4O.2CH4O.4ClHO4.2Cu/c2*1-22(21-11-5-7-13-26-21,17-24-15-19-9-4-6-12-25-19)16-23-14-18-8-2-3-10-20(18)27;2*1-2;4*2-1(3,4)5;;/h2*2-15,27H,16-17H2,1H3;2*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4/b2*23-14+,24-15+;;;;;;;;/t2*22-;;;;;;;;/m10......../s1
InChIKeyVSKDLEQVEQARGH-BGTIPNCQSA-J
XLogP-14.88
TPSA559.04 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.86
LogP ≤ 5-14.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate?
The IUPAC name of dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate (CID 139041464) is dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate.
What is the SMILES notation for dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate?
The canonical SMILES for dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate is CO.CO.C[C@@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.C[C@](C/N=C/c1ccccn1)(C/N=C/c1ccccc1[O-])c1cccc[nH+]1.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate?
The InChIKey is VSKDLEQVEQARGH-BGTIPNCQSA-J. The full InChI is InChI=1S/2C22H22N4O.2CH4O.4ClHO4.2Cu/c2*1-22(21-11-5-7-13-26-21,17-24-15-19-9-4-6-12-25-19)16-23-14-18-8-2-3-10-20(18)27;2*1-2;4*2-1(3,4)5;;/h2*2-15,27H,16-17H2,1H3;2*2H,1H3;4*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4/b2*23-14+,24-15+;;;;;;;;/t2*22-;;;;;;;;/m10......../s1.
What are the key properties of dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate?
dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate has a molecular weight of 1305.86 g/mol, XLogP of -14.88, 14 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate is sourced from PubChem (CID 139041464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).