dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate

C27H34Cl2Cu2N6O12 — CID 139158103

IUPACdicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate
SMILESCO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.[Cl-].[Cl-].[Cu+2].[Cu+2]
InChIInChI=1S/2C13H11N3O3.CH4O.2ClH.2Cu.5H2O/c2*17-12(15-8-9-3-2-6-14-7-9)10-4-1-5-11(16-10)13(18)19;1-2;;;;;;;;;/h2*1-7H,8H2,(H,15,17)(H,18,19);2H,1H3;2*1H;;;5*1H2/q;;;;;2*+2;;;;;/p-4
InChIKeyAKOCYGNTEMYOCE-UHFFFAOYSA-J
MW832.60 g/mol
LogP-10.97
Rot. Bonds8

About dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate

dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate (PubChem CID 139158103) has the molecular formula C27H34Cl2Cu2N6O12 and a molecular weight of 832.60 g/mol. Its IUPAC name is dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate.

Molecular Properties

Compound Namedicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate
PubChem CID139158103
Molecular FormulaC27H34Cl2Cu2N6O12
Molecular Weight832.60 g/mol
Exact Mass830.02
IUPAC Namedicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate
SMILESCO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.[Cl-].[Cl-].[Cu+2].[Cu+2]
InChIInChI=1S/2C13H11N3O3.CH4O.2ClH.2Cu.5H2O/c2*17-12(15-8-9-3-2-6-14-7-9)10-4-1-5-11(16-10)13(18)19;1-2;;;;;;;;;/h2*1-7H,8H2,(H,15,17)(H,18,19);2H,1H3;2*1H;;;5*1H2/q;;;;;2*+2;;;;;/p-4
InChIKeyAKOCYGNTEMYOCE-UHFFFAOYSA-J
XLogP-10.97
TPSA367.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.60
LogP ≤ 5-10.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558442
2-N-[2-(dimethylamino)ethyl]-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096293
6-N-(2,6-dimethylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098258
2-N-prop-2-enyl-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109094037
6-N-(2,6-diethylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098267
2-N-(3-methoxypropyl)-6-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109095843
6-N-(2-ethyl-6-methylphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098263
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
N-(pyridin-3-ylmethyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307168
6-(3-aminophenyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 117083141
6-N-(3-chloro-4-methoxyphenyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098282
6-N-tert-butyl-2-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098333

Frequently Asked Questions

What is the IUPAC name of dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate?
The IUPAC name of dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate (CID 139158103) is dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate.
What is the SMILES notation for dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate?
The canonical SMILES for dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate is CO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.O=C([O-])c1cccc(C(=O)NCc2cccnc2)n1.[Cl-].[Cl-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate?
The InChIKey is AKOCYGNTEMYOCE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C13H11N3O3.CH4O.2ClH.2Cu.5H2O/c2*17-12(15-8-9-3-2-6-14-7-9)10-4-1-5-11(16-10)13(18)19;1-2;;;;;;;;;/h2*1-7H,8H2,(H,15,17)(H,18,19);2H,1H3;2*1H;;;5*1H2/q;;;;;2*+2;;;;;/p-4.
What are the key properties of dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate?
dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate has a molecular weight of 832.60 g/mol, XLogP of -10.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methanol;bis(6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylate);dichloride;pentahydrate is sourced from PubChem (CID 139158103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).