[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide

C21H21N5NiO4+2 — CID 3482345

IUPAC[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide
SMILES[H]/[O+]=C(\N)[N-]N=Cc1cccc(OC)c1[OH2+].[Ni+2].[OH-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C9H11N3O3.Ni.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-15-7-4-2-3-6(8(7)13)5-11-12-9(10)14;;/h1-8H;2-5H,1H3,(H4,10,11,12,13,14);;1H2/q;;+2;
InChIKeyMEJRFJFGQWUFQF-UHFFFAOYSA-N
MW466.12 g/mol
LogP2.86
Rot. Bonds3

About [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide

[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide (PubChem CID 3482345) has the molecular formula C21H21N5NiO4+2 and a molecular weight of 466.12 g/mol. Its IUPAC name is [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide.

Molecular Properties

Compound Name[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide
PubChem CID3482345
Molecular FormulaC21H21N5NiO4+2
Molecular Weight466.12 g/mol
Exact Mass465.09
IUPAC Name[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide
SMILES[H]/[O+]=C(\N)[N-]N=Cc1cccc(OC)c1[OH2+].[Ni+2].[OH-].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C9H11N3O3.Ni.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-15-7-4-2-3-6(8(7)13)5-11-12-9(10)14;;/h1-8H;2-5H,1H3,(H4,10,11,12,13,14);;1H2/q;;+2;
InChIKeyMEJRFJFGQWUFQF-UHFFFAOYSA-N
XLogP2.86
TPSA161.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.12
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[anilino(sulfoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;palladium(2+)
CID 135538790
[2-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;palladium(2+);hydroxide
CID 50911188
copper;2-[[2-[(3-methoxy-2-oxoniophenyl)methylidene]hydrazinyl]-oxoniumylidenemethyl]phenolate;hydroxide
CID 3876946
[2-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;platinum(2+)
CID 50910386
2-(2-methoxyphenoxy)-N-[(Z)-quinolin-8-ylmethylideneamino]acetamide
CID 5413897
copper;[2-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;pyridine
CID 50910692
bis(1,10-phenanthroline);ruthenium
CID 15001085
N-methyl-N-(quinolin-8-ylmethylideneamino)methanamine
CID 159110850
[(1-amino-2-quinolin-8-yloxyethylidene)amino] ethyl carbonate
CID 71320098
manganese(2+);[2-methoxy-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]oxidanium
CID 50910170
2-(2-methoxyphenyl)-1,10-phenanthroline;hydrochloride
CID 140537308
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435358

Frequently Asked Questions

What is the IUPAC name of [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide?
The IUPAC name of [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide (CID 3482345) is [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide.
What is the SMILES notation for [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide?
The canonical SMILES for [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide is [H]/[O+]=C(\N)[N-]N=Cc1cccc(OC)c1[OH2+].[Ni+2].[OH-].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide?
The InChIKey is MEJRFJFGQWUFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C9H11N3O3.Ni.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-15-7-4-2-3-6(8(7)13)5-11-12-9(10)14;;/h1-8H;2-5H,1H3,(H4,10,11,12,13,14);;1H2/q;;+2;.
What are the key properties of [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide?
[amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide has a molecular weight of 466.12 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(oxoniumylidene)methyl]-[(3-methoxy-2-oxoniophenyl)methylideneamino]azanide;nickel(2+);1,10-phenanthroline;hydroxide is sourced from PubChem (CID 3482345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).