bis(2-amino-5-methylbenzenesulfonate);nickel(2+)

C14H16N2NiO6S2 — CID 53384453

IUPACbis(2-amino-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1ccc(N)c(S(=O)(=O)[O-])c1.Cc1ccc(N)c(S(=O)(=O)[O-])c1.[Ni+2]
InChIInChI=1S/2C7H9NO3S.Ni/c2*1-5-2-3-6(8)7(4-5)12(9,10)11;/h2*2-4H,8H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyJFVHHXOSEDMKHN-UHFFFAOYSA-L
MW431.12 g/mol
LogP0.96
Rot. Bonds2

About bis(2-amino-5-methylbenzenesulfonate);nickel(2+)

bis(2-amino-5-methylbenzenesulfonate);nickel(2+) (PubChem CID 53384453) has the molecular formula C14H16N2NiO6S2 and a molecular weight of 431.12 g/mol. Its IUPAC name is bis(2-amino-5-methylbenzenesulfonate);nickel(2+).

Molecular Properties

Compound Namebis(2-amino-5-methylbenzenesulfonate);nickel(2+)
PubChem CID53384453
Molecular FormulaC14H16N2NiO6S2
Molecular Weight431.12 g/mol
Exact Mass429.98
IUPAC Namebis(2-amino-5-methylbenzenesulfonate);nickel(2+)
SMILESCc1ccc(N)c(S(=O)(=O)[O-])c1.Cc1ccc(N)c(S(=O)(=O)[O-])c1.[Ni+2]
InChIInChI=1S/2C7H9NO3S.Ni/c2*1-5-2-3-6(8)7(4-5)12(9,10)11;/h2*2-4H,8H2,1H3,(H,9,10,11);/q;;+2/p-2
InChIKeyJFVHHXOSEDMKHN-UHFFFAOYSA-L
XLogP0.96
TPSA166.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.12
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Amino-5-methylbenzenesulfonic acid
CID 6934
Diaminostilbenedisulfonic acid
CID 6668
4,4'-Diamino-2,2'-stilbenedisulfonic acid, (E)-
CID 5284378
4-Methyl-N-(4-methylphenyl)benzenesulfonamide
CID 69034
4,4'-diamino-2,2'-stilbenedisulfonic acid, disodium salt
CID 2837473
2-((4-Amino-2-methylphenyl)diazenyl)-5-methylbenzenesulfonamide
CID 239838
Aromatic/heteroaromatic sulfonamide 31
CID 11508929
N-phenyl-3-(2-aminoethyl)benzenesulfonamide
CID 11849794
N-[4-(2-aminoethyl)phenyl]Benzenesulfonamide
CID 15281645
4-amino-N-p-tolylbenzenesulfonamide
CID 572102
N-(4-ethylphenyl)-4-methylbenzenesulfonamide
CID 1817526
2-Amino-5-isopropyl-benzenesulfonic acid
CID 1963487

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-5-methylbenzenesulfonate);nickel(2+)?
The IUPAC name of bis(2-amino-5-methylbenzenesulfonate);nickel(2+) (CID 53384453) is bis(2-amino-5-methylbenzenesulfonate);nickel(2+).
What is the SMILES notation for bis(2-amino-5-methylbenzenesulfonate);nickel(2+)?
The canonical SMILES for bis(2-amino-5-methylbenzenesulfonate);nickel(2+) is Cc1ccc(N)c(S(=O)(=O)[O-])c1.Cc1ccc(N)c(S(=O)(=O)[O-])c1.[Ni+2].
What is the InChIKey of bis(2-amino-5-methylbenzenesulfonate);nickel(2+)?
The InChIKey is JFVHHXOSEDMKHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9NO3S.Ni/c2*1-5-2-3-6(8)7(4-5)12(9,10)11;/h2*2-4H,8H2,1H3,(H,9,10,11);/q;;+2/p-2.
What are the key properties of bis(2-amino-5-methylbenzenesulfonate);nickel(2+)?
bis(2-amino-5-methylbenzenesulfonate);nickel(2+) has a molecular weight of 431.12 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-5-methylbenzenesulfonate);nickel(2+) is sourced from PubChem (CID 53384453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).