bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate

C28H42N8NiO8S2 — CID 139069295

IUPACbis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
SMILESCC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].CC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].O.O.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/2C13H19N3O3.2CNS.Ni.2H2O/c2*1-3-15(4-2)8-7-14-10-11-9-12(16(18)19)5-6-13(11)17;2*2-1-3;;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;;;;2*1H2/q;;2*-1;+2;;/b2*14-10+;;;;;
InChIKeyQCJCWZSQRKEDLF-WUVJVEKUSA-N
MW741.52 g/mol
LogP-0.31
Rot. Bonds14

About bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate

bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate (PubChem CID 139069295) has the molecular formula C28H42N8NiO8S2 and a molecular weight of 741.52 g/mol. Its IUPAC name is bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate.

Molecular Properties

Compound Namebis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
PubChem CID139069295
Molecular FormulaC28H42N8NiO8S2
Molecular Weight741.52 g/mol
Exact Mass740.19
IUPAC Namebis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
SMILESCC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].CC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].O.O.[N-]=C=S.[N-]=C=S.[Ni+2]
InChIInChI=1S/2C13H19N3O3.2CNS.Ni.2H2O/c2*1-3-15(4-2)8-7-14-10-11-9-12(16(18)19)5-6-13(11)17;2*2-1-3;;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;;;;2*1H2/q;;2*-1;+2;;/b2*14-10+;;;;;
InChIKeyQCJCWZSQRKEDLF-WUVJVEKUSA-N
XLogP-0.31
TPSA273.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.52
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
CID 7505762
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
chlorocopper(1+);2-[2-(2-hydroxyethylamino)ethyliminomethyl]-4-nitrophenolate
CID 46838697
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
CID 7666580
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate?
The IUPAC name of bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate (CID 139069295) is bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate.
What is the SMILES notation for bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate?
The canonical SMILES for bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate is CC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].CC[NH+](CC)CC/N=C/c1cc([N+](=O)[O-])ccc1[O-].O.O.[N-]=C=S.[N-]=C=S.[Ni+2].
What is the InChIKey of bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate?
The InChIKey is QCJCWZSQRKEDLF-WUVJVEKUSA-N. The full InChI is InChI=1S/2C13H19N3O3.2CNS.Ni.2H2O/c2*1-3-15(4-2)8-7-14-10-11-9-12(16(18)19)5-6-13(11)17;2*2-1-3;;;/h2*5-6,9-10,17H,3-4,7-8H2,1-2H3;;;;2*1H2/q;;2*-1;+2;;/b2*14-10+;;;;;.
What are the key properties of bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate?
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate has a molecular weight of 741.52 g/mol, XLogP of -0.31, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate is sourced from PubChem (CID 139069295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).