bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)

C24H34N6NiO6+2 — CID 3329220

IUPACbis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)
SMILESCN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.CN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Ni+2]
InChIInChI=1S/2C12H17N3O3.Ni/c2*1-14(2)7-3-6-13-9-10-8-11(15(17)18)4-5-12(10)16;/h2*4-5,8-9,16H,3,6-7H2,1-2H3;/q;;+2/b2*13-9+;
InChIKeyYOXZJNAUFYDLMC-YJCYQSLBSA-N
MW561.27 g/mol
LogP3.34
Rot. Bonds12

About bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)

bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+) (PubChem CID 3329220) has the molecular formula C24H34N6NiO6+2 and a molecular weight of 561.27 g/mol. Its IUPAC name is bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+).

Molecular Properties

Compound Namebis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)
PubChem CID3329220
Molecular FormulaC24H34N6NiO6+2
Molecular Weight561.27 g/mol
Exact Mass560.19
IUPAC Namebis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)
SMILESCN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.CN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Ni+2]
InChIInChI=1S/2C12H17N3O3.Ni/c2*1-14(2)7-3-6-13-9-10-8-11(15(17)18)4-5-12(10)16;/h2*4-5,8-9,16H,3,6-7H2,1-2H3;/q;;+2/b2*13-9+;
InChIKeyYOXZJNAUFYDLMC-YJCYQSLBSA-N
XLogP3.34
TPSA157.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.27
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

What is the IUPAC name of bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)?
The IUPAC name of bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+) (CID 3329220) is bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+).
What is the SMILES notation for bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)?
The canonical SMILES for bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+) is CN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.CN(C)CCC/N=C/c1cc([N+](=O)[O-])ccc1O.[Ni+2].
What is the InChIKey of bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)?
The InChIKey is YOXZJNAUFYDLMC-YJCYQSLBSA-N. The full InChI is InChI=1S/2C12H17N3O3.Ni/c2*1-14(2)7-3-6-13-9-10-8-11(15(17)18)4-5-12(10)16;/h2*4-5,8-9,16H,3,6-7H2,1-2H3;/q;;+2/b2*13-9+;.
What are the key properties of bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+)?
bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+) has a molecular weight of 561.27 g/mol, XLogP of 3.34, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(dimethylamino)propyliminomethyl]-4-nitrophenol);nickel(2+) is sourced from PubChem (CID 3329220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).