Benzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, inner salt, calcium salt (2:1)
Basic information
- CAS
68134-58-7- Standard SMILES
C[N+](C)(Cc1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.C[N+](C)(Cc1cccc(S(=O)(=O)[O-])c1)c1cccc(S(=O)(=O)[O-])c1.[Ca+2]- InChIKey
AZVSWPFSYXCDGG-UHFFFAOYSA-L- Molecular formula
- C30H32CaN2O12S4
- Average molar mass
- 780.9 g/mol
- Monoisotopic mass
- 780.0464
Names & identifiers
- Preferred name
- Benzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, inner salt, calcium salt (2:1)
- IUPAC
- calcium bis(3-[[dimethyl-(3-sulfonatophenyl)azaniumyl]methyl]benzenesulfonate)
Names & synonyms
EINECS 268-754-5Bis(dimethyl(3-sulfophenyl)(3-sulfobenzyl)ammonium) calcium saltBenzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, inner salt, calcium salt (2:1)Benzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, hydroxide, inner salt, calcium saltRefChem:563389Benzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, inner salt, calcium salt68134-58-7DTXSID6071166AZVSWPFSYXCDGG-UHFFFAOYSA-LDihydrogen bis(dimethyl(3-sulphonatobenzyl)(3-sulphonatophenyl)ammonium), calcium saltCalcium bis(3-{[dimethyl(3-sulfonatophenyl)azaniumyl]methyl}benzene-1-sulfonate)
Database identifiers
- CAS
68134-58-7- PubChem CID
- 109604
- DTXSID
DTXSID6071166- EC Number
- 268-754-5
Properties
Computed structural properties
- Topological polar surface area
- 262 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 6
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 605
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, hydroxide, inner salt, calcium salt
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenemethanaminium, N,N-dimethyl-3-sulfo-N-(3-sulfophenyl)-, inner salt, calcium salt (2:1): ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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