Ammonium, tetramethylenebis(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butyl)bis(dimethyl-, bis(p-toluenesulfonate), sesquihydrate
Basic information
- CAS
66827-30-3- Standard SMILES
CC1=C(CCC(C)C[N+](C)(C)CCCC[N+](C)(C)CC(C)CCC2=C(C)CCCC2(C)C)C(C)(C)CCC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
FZFSMRPRNMKAQE-UHFFFAOYSA-L- Molecular formula
- C50H84N2O6S2
- Average molar mass
- 873.3 g/mol
- Monoisotopic mass
- 872.57708075
Names & identifiers
- Preferred name
- Ammonium, tetramethylenebis(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butyl)bis(dimethyl-, bis(p-toluenesulfonate), sesquihydrate
- IUPAC
- 4-[dimethyl-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butyl]azaniumyl]butyl-dimethyl-[2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)butyl]azanium;bis(4-methylbenzenesulfonate)
Names & synonyms
66827-30-3Ammonium, tetramethylenebis(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)butyl)bis(dimethyl-, bis(p-toluenesulfonate), sesquihydrateRefChem:319469DTXSID50985393N~1~,N~1~,N~4~,N~4~-Tetramethyl-N~1~,N~4~-bis[2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)butyl]butane-1,4-bis(aminium) bis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
66827-30-3- PubChem CID
- 48066
- DTXSID
DTXSID50985393
Properties
Computed structural properties
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 15
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 932
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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