copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate

C38H42CuN10O18 — CID 139070868

IUPACcopper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate
SMILESCC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O.O.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Cu]
InChIInChI=1S/2C12H16N3O2.2C7H4N2O6.Cu.2H2O/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*5-8H,1-4H3;2*1-3H,(H,10,11);;2*1H2/q2*+1;;;;;/p-2
InChIKeyKXCGVWGTNCEIAU-UHFFFAOYSA-L
MW990.35 g/mol
LogP1.46
Rot. Bonds8

About copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate

copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate (PubChem CID 139070868) has the molecular formula C38H42CuN10O18 and a molecular weight of 990.35 g/mol. Its IUPAC name is copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate.

Molecular Properties

Compound Namecopper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate
PubChem CID139070868
Molecular FormulaC38H42CuN10O18
Molecular Weight990.35 g/mol
Exact Mass989.20
IUPAC Namecopper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate
SMILESCC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O.O.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Cu]
InChIInChI=1S/2C12H16N3O2.2C7H4N2O6.Cu.2H2O/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*5-8H,1-4H3;2*1-3H,(H,10,11);;2*1H2/q2*+1;;;;;/p-2
InChIKeyKXCGVWGTNCEIAU-UHFFFAOYSA-L
XLogP1.46
TPSA433.90 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.35
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate?
The IUPAC name of copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate (CID 139070868) is copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate.
What is the SMILES notation for copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate?
The canonical SMILES for copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate is CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.O.O.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[Cu].
What is the InChIKey of copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate?
The InChIKey is KXCGVWGTNCEIAU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H16N3O2.2C7H4N2O6.Cu.2H2O/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;/h2*5-8H,1-4H3;2*1-3H,(H,10,11);;2*1H2/q2*+1;;;;;/p-2.
What are the key properties of copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate?
copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate has a molecular weight of 990.35 g/mol, XLogP of 1.46, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(3,5-dinitrobenzoate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide);dihydrate is sourced from PubChem (CID 139070868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).