Basic information
- CAS
16869-87-7- Standard SMILES
Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2c[nH]c(=O)[nH]c2=O)cc1- InChIKey
YTPPSNBSRMDZBU-UHFFFAOYSA-N- Molecular formula
- C22H25N3O8S2
- Average molar mass
- 523.6 g/mol
- Monoisotopic mass
- 523.10830711
Names & identifiers
- Preferred name
- [(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]diethane-2,1-diyl bis(4-methylbenzenesulfonate)
- IUPAC
- 2-[(2,4-dioxo-1H-pyrimidin-5-yl)-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl 4-methylbenzenesulfonate
Names & synonyms
16869-87-74-methylbenzenesulfonic acid 2-[(2,4-dioxo-1H-pyrimidin-5-yl)-[2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl ester[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)imino]diethane-2,1-diyl bis(4-methylbenzenesulfonate)NSC99192DTXSID30294990NSC-99192[(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)azanediyl]di(ethane-2,1-diyl) bis(4-methylbenzene-1-sulfonate)
Database identifiers
- CAS
16869-87-7- PubChem CID
- 264209
- DTXSID
DTXSID30294990
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 927
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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