dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate

C36H52Cu2N8O22 — CID 139074647

IUPACdicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+]
InChIInChI=1S/4C7H5NO4.2C4H12N2.2Cu.6H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*5-3-1-2-4-6;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-6H2;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4
InChIKeyDYIWQXJWFHJSNS-UHFFFAOYSA-J
MW1075.94 g/mol
LogP-17.22
Rot. Bonds14

About dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate

dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate (PubChem CID 139074647) has the molecular formula C36H52Cu2N8O22 and a molecular weight of 1075.94 g/mol. Its IUPAC name is dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate.

Molecular Properties

Compound Namedicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate
PubChem CID139074647
Molecular FormulaC36H52Cu2N8O22
Molecular Weight1075.94 g/mol
Exact Mass1074.18
IUPAC Namedicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate
SMILESO.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+]
InChIInChI=1S/4C7H5NO4.2C4H12N2.2Cu.6H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*5-3-1-2-4-6;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-6H2;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4
InChIKeyDYIWQXJWFHJSNS-UHFFFAOYSA-J
XLogP-17.22
TPSA672.16 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.94
LogP ≤ 5-17.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Erbium(3+);tris(pyridine-2,6-dicarboxylate);pentakis(triethylazanium);bis(trifluoromethanesulfonate)
CID 168343990
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817536
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817539
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567231
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 138403149
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 155289233
12-Oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one
CID 164607221
tetrakis(iron(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);tetrakis(pyridine-2,6-dicarboxylate)
CID 139064669

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate?
The IUPAC name of dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate (CID 139074647) is dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate.
What is the SMILES notation for dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate?
The canonical SMILES for dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate is O.O.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[NH3+]CCCC[NH3+].[NH3+]CCCC[NH3+].
What is the InChIKey of dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate?
The InChIKey is DYIWQXJWFHJSNS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO4.2C4H12N2.2Cu.6H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;2*5-3-1-2-4-6;;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);2*1-6H2;;;6*1H2/q;;;;;;2*+2;;;;;;/p-4.
What are the key properties of dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate?
dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate has a molecular weight of 1075.94 g/mol, XLogP of -17.22, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-azaniumylbutylazanium);tetrakis(pyridine-2,6-dicarboxylate);hexahydrate is sourced from PubChem (CID 139074647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).