nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)

C12H4N6NiO18S2 — CID 517494

IUPACnickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Ni+2]
InChIInChI=1S/2C6H3N3O9S.Ni/c2*10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h2*1-2H,(H,16,17,18);/q;;+2/p-2
InChIKeyIHVKULDRHMYTGA-UHFFFAOYSA-L
MW643.02 g/mol
LogP0.63
Rot. Bonds8

About nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)

nickel(2+);bis(2,4,6-trinitrobenzenesulfonate) (PubChem CID 517494) has the molecular formula C12H4N6NiO18S2 and a molecular weight of 643.02 g/mol. Its IUPAC name is nickel(2+);bis(2,4,6-trinitrobenzenesulfonate).

Molecular Properties

Compound Namenickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
PubChem CID517494
Molecular FormulaC12H4N6NiO18S2
Molecular Weight643.02 g/mol
Exact Mass641.84
IUPAC Namenickel(2+);bis(2,4,6-trinitrobenzenesulfonate)
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Ni+2]
InChIInChI=1S/2C6H3N3O9S.Ni/c2*10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h2*1-2H,(H,16,17,18);/q;;+2/p-2
InChIKeyIHVKULDRHMYTGA-UHFFFAOYSA-L
XLogP0.63
TPSA373.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

triethyloxidanium;2,4,6-trinitrobenzenesulfonate
CID 159047558
2-[[dimethyl(methylsulfanyl)-λ4-sulfanyl]oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134881829
1-dimethylsulfoniopentan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
CID 54612016
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-amino-4,6-dinitrobenzenesulfonic acid
CID 130181246
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
2-[(1-methyldithian-1-yl)oxy-oxoazaniumyl]-4,6-dinitrobenzenesulfonate
CID 134882139
2-(2-chloroethyl)-2-(3-chloropropyl)-1,2-oxazolidin-2-ium;2,4,6-trinitrobenzenesulfonate
CID 24839868
2-methyl-1,3,5-trinitrobenzene
CID 87172748
3-(3,5-dinitro-2-sulfophenyl)-2-sulfobenzoic acid
CID 130310552

Frequently Asked Questions

What is the IUPAC name of nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)?
The IUPAC name of nickel(2+);bis(2,4,6-trinitrobenzenesulfonate) (CID 517494) is nickel(2+);bis(2,4,6-trinitrobenzenesulfonate).
What is the SMILES notation for nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)?
The canonical SMILES for nickel(2+);bis(2,4,6-trinitrobenzenesulfonate) is O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.[Ni+2].
What is the InChIKey of nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)?
The InChIKey is IHVKULDRHMYTGA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H3N3O9S.Ni/c2*10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15;/h2*1-2H,(H,16,17,18);/q;;+2/p-2.
What are the key properties of nickel(2+);bis(2,4,6-trinitrobenzenesulfonate)?
nickel(2+);bis(2,4,6-trinitrobenzenesulfonate) has a molecular weight of 643.02 g/mol, XLogP of 0.63, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);bis(2,4,6-trinitrobenzenesulfonate) is sourced from PubChem (CID 517494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).