copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate

C22H30CuN8O8 — CID 139076624

IUPACcopper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c([C@@H]3CCCN3)nc2c1.c1ccc2[nH]c([C@H]3CCCN3)nc2c1
InChIInChI=1S/2C11H13N3.Cu.2NO3.2H2O/c2*1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;2*2-1(3)4;;/h2*1-2,4-5,10,12H,3,6-7H2,(H,13,14);;;;2*1H2/q;;+2;2*-1;;/t2*10-;;;;;/m10...../s1
InChIKeyIHSJRMFGQAKRPG-UTNKKNCOSA-N
MW598.08 g/mol
LogP1.84
Rot. Bonds2

About copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate

copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate (PubChem CID 139076624) has the molecular formula C22H30CuN8O8 and a molecular weight of 598.08 g/mol. Its IUPAC name is copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate.

Molecular Properties

Compound Namecopper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate
PubChem CID139076624
Molecular FormulaC22H30CuN8O8
Molecular Weight598.08 g/mol
Exact Mass597.15
IUPAC Namecopper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c([C@@H]3CCCN3)nc2c1.c1ccc2[nH]c([C@H]3CCCN3)nc2c1
InChIInChI=1S/2C11H13N3.Cu.2NO3.2H2O/c2*1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;2*2-1(3)4;;/h2*1-2,4-5,10,12H,3,6-7H2,(H,13,14);;;;2*1H2/q;;+2;2*-1;;/t2*10-;;;;;/m10...../s1
InChIKeyIHSJRMFGQAKRPG-UTNKKNCOSA-N
XLogP1.84
TPSA276.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate?
The IUPAC name of copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate (CID 139076624) is copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate.
What is the SMILES notation for copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate?
The canonical SMILES for copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate is O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c([C@@H]3CCCN3)nc2c1.c1ccc2[nH]c([C@H]3CCCN3)nc2c1.
What is the InChIKey of copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate?
The InChIKey is IHSJRMFGQAKRPG-UTNKKNCOSA-N. The full InChI is InChI=1S/2C11H13N3.Cu.2NO3.2H2O/c2*1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;2*2-1(3)4;;/h2*1-2,4-5,10,12H,3,6-7H2,(H,13,14);;;;2*1H2/q;;+2;2*-1;;/t2*10-;;;;;/m10...../s1.
What are the key properties of copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate?
copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate has a molecular weight of 598.08 g/mol, XLogP of 1.84, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate;dihydrate is sourced from PubChem (CID 139076624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).