copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate

C25H18CuN4O4 — CID 139167338

IUPACcopper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate
SMILESCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C25H19N3O.Cu.NO3/c1-28-23-13-7-6-12-22(23)27-25(28)19-10-4-5-11-21(19)26-16-20-18-9-3-2-8-17(18)14-15-24(20)29;;2-1(3)4/h2-16,29H,1H3;;/q;+2;-1/p-1/b26-16+;;
InChIKeyWEJDFIWFDQADRA-SZQCDHDFSA-M
MW501.99 g/mol
LogP4.98
Rot. Bonds3

About copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate

copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate (PubChem CID 139167338) has the molecular formula C25H18CuN4O4 and a molecular weight of 501.99 g/mol. Its IUPAC name is copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate.

Molecular Properties

Compound Namecopper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate
PubChem CID139167338
Molecular FormulaC25H18CuN4O4
Molecular Weight501.99 g/mol
Exact Mass501.06
IUPAC Namecopper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate
SMILESCn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].[Cu+2]
InChIInChI=1S/C25H19N3O.Cu.NO3/c1-28-23-13-7-6-12-22(23)27-25(28)19-10-4-5-11-21(19)26-16-20-18-9-3-2-8-17(18)14-15-24(20)29;;2-1(3)4/h2-16,29H,1H3;;/q;+2;-1/p-1/b26-16+;;
InChIKeyWEJDFIWFDQADRA-SZQCDHDFSA-M
XLogP4.98
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-({[2-(1H-benzimidazol-2-yl)phenyl]imino}methyl)-2-naphthol
CID 1207297
(1Z)-1-[[(1-methylbenzimidazol-2-yl)amino]methylidene]naphthalen-2-one
CID 135449270
1-[1-[(1-Hydroxynaphthalen-2-yl)methyl]benzimidazol-2-yl]naphthalen-2-ol
CID 136257959
1-[(E)-({2-Phenylimidazo[1,2-A]pyridin-8-YL}imino)methyl]naphthalen-2-OL
CID 5179800
1-(1-Methylbenzimidazol-2-yl)naphthalen-2-ol
CID 136235574
(E)-1-(4,8-dimethoxynaphthalen-1-yl)-N-(1-methylbenzimidazol-2-yl)methanimine
CID 9566512
1-[(1-Methylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 680090
1-(1-Butyl-6-nitrobenzimidazol-2-yl)naphthalen-2-ol
CID 136235575
1-(1-Methyl-6-nitrobenzimidazol-2-yl)naphthalen-2-ol
CID 136264391
1-(1-Butylbenzimidazol-2-yl)naphthalen-2-ol
CID 136264392
1-{(E)-[(1-ethyl-1H-benzimidazol-2-yl)imino]methyl}naphthalen-2-ol
CID 135515711
1-[(1-Hexadecylbenzimidazol-2-yl)iminomethyl]-6-nitronaphthalen-2-ol
CID 4453487

Frequently Asked Questions

What is the IUPAC name of copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate?
The IUPAC name of copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate (CID 139167338) is copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate.
What is the SMILES notation for copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate?
The canonical SMILES for copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate is Cn1c(-c2ccccc2/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].[Cu+2].
What is the InChIKey of copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate?
The InChIKey is WEJDFIWFDQADRA-SZQCDHDFSA-M. The full InChI is InChI=1S/C25H19N3O.Cu.NO3/c1-28-23-13-7-6-12-22(23)27-25(28)19-10-4-5-11-21(19)26-16-20-18-9-3-2-8-17(18)14-15-24(20)29;;2-1(3)4/h2-16,29H,1H3;;/q;+2;-1/p-1/b26-16+;;.
What are the key properties of copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate?
copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate has a molecular weight of 501.99 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate is sourced from PubChem (CID 139167338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).