3-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-N,N-dimethylbenzamide;ethanesulfonic acid
Basic information
- CAS
50699-40-6- Standard SMILES
CCS(=O)(=O)O.CN(C)C(=O)c1cccc(NC(=O)NCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1- InChIKey
QWFFBCPTRIOJRE-UHFFFAOYSA-N- Molecular formula
- C24H34N8O5S
- Average molar mass
- 546.6 g/mol
- Monoisotopic mass
- 546.23728739
Names & identifiers
- Preferred name
- 3-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-N,N-dimethylbenzamide;ethanesulfonic acid
- IUPAC
- 3-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylcarbamoylamino]-N,N-dimethylbenzamide;ethanesulfonic acid
Names & synonyms
50699-40-6DTXSID20964933NSC-145963Ethanesulfonic acid--N'-{[3-(4,6-diimino-2,2-dimethyl-1,3,5-triazinan-1-yl)phenyl]methyl}-N-[3-(dimethylcarbamoyl)phenyl]carbamimidic acid (1/1)
Database identifiers
- CAS
50699-40-6- PubChem CID
- 286798
- DTXSID
DTXSID20964933
Properties
Computed structural properties
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 868
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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