3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(1-oxo-3-(sulfothio)propyl)-, dihydroxide, bis(inner salt)
Basic information
- CAS
111854-41-2- Standard SMILES
O=C(CCSS(=O)(=O)[O-])N1CC[N+]2(CC1)CC[N+]1(CCN(C(=O)CCSS(=O)(=O)[O-])CC1)CC2- InChIKey
DRLUQHPSZIMNNZ-UHFFFAOYSA-N- Molecular formula
- C18H32N4O8S4
- Average molar mass
- 560.7 g/mol
- Monoisotopic mass
- 560.11029869
Names & identifiers
- Preferred name
- 3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(1-oxo-3-(sulfothio)propyl)-, dihydroxide, bis(inner salt)
- IUPAC
- 3,12-bis(3-sulfonatosulfanylpropanoyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecane
Names & synonyms
BRN 56936993,12-Diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane, 3,12-bis(1-oxo-3-(sulfothio)propyl)-, dihydroxide, bis(inner salt)111854-41-2N,N'''-Di-(beta-(thiosulfate)propionyl)-N',N''-dispiropiperaziniumDTXSID20149748RefChem:269768DTXCID4072239S,S'-[3,6,9,12-Tetraazadispiro[5.2.5~9~.2~6~]hexadecane-6,9-diium-3,12-diylbis(3-oxopropane-3,1-diyl)] disulfurothioate
Database identifiers
- CAS
111854-41-2- PubChem CID
- 3086733
- DTXSID
DTXSID20149748
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 831
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Related reactions
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Compound notes
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