Piperazinium, 1,4-dimethyl-1,4-bis(2-(((4-methylmorpholinium-4-yl)methyl)thio)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:4)
Basic information
- CAS
63917-38-4- Standard SMILES
C[N+]1(CCSC[N+]2(C)CCOCC2)CC[N+](C)(CCSC[N+]2(C)CCOCC2)CC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1- InChIKey
VYEDHJIHROEAGS-UHFFFAOYSA-J- Molecular formula
- C50H76N4O14S6
- Average molar mass
- 1,149.6 g/mol
- Monoisotopic mass
- 1,148.36823015
Names & identifiers
- Preferred name
- Piperazinium, 1,4-dimethyl-1,4-bis(2-(((4-methylmorpholinium-4-yl)methyl)thio)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:4)
- IUPAC
- 4-[2-[1,4-dimethyl-4-[2-[(4-methylmorpholin-4-ium-4-yl)methylsulfanyl]ethyl]piperazine-1,4-diium-1-yl]ethylsulfanylmethyl]-4-methylmorpholin-4-ium;tetrakis(4-methylbenzenesulfonate)
Names & synonyms
63917-38-4Piperazinium, 1,4-dimethyl-1,4-bis(2-(((4-methylmorpholinium-4-yl)methyl)thio)ethyl)-, salt with 4-methylbenzenesulfonic acid (1:4)DTXSID40213677RefChem:372737DTXCID701361681,4-Dimethyl-1,4-bis(2-{[(4-methylmorpholin-4-ium-4-yl)methyl]sulfanyl}ethyl)piperazine-1,4-diium tetrakis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
63917-38-4- PubChem CID
- 3048652
- DTXSID
DTXSID40213677
Properties
Computed structural properties
- Topological polar surface area
- 331 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 74
- Formal charge
- 0
- Complexity
- 664
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Related reactions
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Compound notes
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