bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate

C18H34N4NiO14S2 — CID 139076809

IUPACbis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate
SMILESCN(C)C=O.CN(C)C=O.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.O.O.OO.OO.[Ni+2]
InChIInChI=1S/2C6H7NO3S.2C3H7NO.Ni.2H2O2.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;2*1-4(2)3-5;;2*1-2;;/h2*1-4H,7H2,(H,8,9,10);2*3H,1-2H3;;2*1-2H;2*1H2/q;;;;+2;;;;/p-2
InChIKeyVHPDVHKEDATJFX-UHFFFAOYSA-L
MW653.31 g/mol
LogP-1.86
Rot. Bonds4

About bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate

bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate (PubChem CID 139076809) has the molecular formula C18H34N4NiO14S2 and a molecular weight of 653.31 g/mol. Its IUPAC name is bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate.

Molecular Properties

Compound Namebis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate
PubChem CID139076809
Molecular FormulaC18H34N4NiO14S2
Molecular Weight653.31 g/mol
Exact Mass652.09
IUPAC Namebis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate
SMILESCN(C)C=O.CN(C)C=O.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.O.O.OO.OO.[Ni+2]
InChIInChI=1S/2C6H7NO3S.2C3H7NO.Ni.2H2O2.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;2*1-4(2)3-5;;2*1-2;;/h2*1-4H,7H2,(H,8,9,10);2*3H,1-2H3;;2*1-2H;2*1H2/q;;;;+2;;;;/p-2
InChIKeyVHPDVHKEDATJFX-UHFFFAOYSA-L
XLogP-1.86
TPSA350.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.31
LogP ≤ 5-1.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

bismuth tris(4-aminobenzenesulfonate)
CID 71654472
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
sodium;benzenesulfonate;hydrate
CID 23670746
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224
benzenesulfonate;ethane
CID 91434520
disodium;4-aminobenzenesulfonate;2-methylbutanoic acid;4-(2-methylbutanoylamino)benzenesulfonate;hydrate
CID 163684122
N-(4-aminophenyl)-N-methylformamide
CID 19983561
sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
CID 46942227
4-[4-(dimethylamino)phenyl]sulfonylaniline
CID 516668
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate?
The IUPAC name of bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate (CID 139076809) is bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate.
What is the SMILES notation for bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate?
The canonical SMILES for bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate is CN(C)C=O.CN(C)C=O.Nc1ccc(S(=O)(=O)[O-])cc1.Nc1ccc(S(=O)(=O)[O-])cc1.O.O.OO.OO.[Ni+2].
What is the InChIKey of bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate?
The InChIKey is VHPDVHKEDATJFX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H7NO3S.2C3H7NO.Ni.2H2O2.2H2O/c2*7-5-1-3-6(4-2-5)11(8,9)10;2*1-4(2)3-5;;2*1-2;;/h2*1-4H,7H2,(H,8,9,10);2*3H,1-2H3;;2*1-2H;2*1H2/q;;;;+2;;;;/p-2.
What are the key properties of bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate?
bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate has a molecular weight of 653.31 g/mol, XLogP of -1.86, 4 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzenesulfonate);bis(N,N-dimethylformamide);hydrogen peroxide;nickel(2+);dihydrate is sourced from PubChem (CID 139076809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).