Ethanesulfonic acid-4-{6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenyl]hexyl}benzenesulfonyl fluoride(1:1)

HCID 280526

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Basic information

CAS: 31368-47-5
Standard SMILES: CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1.CCS(=O)(=O)O
InChIKey: BXJIWPORCRDALH-UHFFFAOYSA-N
Molecular formula: C25H36FN5O5S2
Average molar mass: 569.7 g/mol
Monoisotopic mass: 569.21418978

Names & identifiers

Preferred name: Ethanesulfonic acid-4-{6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenyl]hexyl}benzenesulfonyl fluoride(1:1)
IUPAC: 4-[6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]hexyl]benzenesulfonyl fluoride;ethanesulfonic acid

Names & synonyms

31368-47-5NSC132279ethanesulfonic acid- 4-{6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)phenyl]hexyl}benzenesulfonyl fluoride(1:1)CHEMBL1983129DTXSID60299711NSC-132279Ethanesulfonic acid--4-{6-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]hexyl}benzene-1-sulfonyl fluoride (1/1)

Database identifiers

CAS: 31368-47-5
PubChem CID: 280526
DTXSID: DTXSID60299711
ChEMBL: CHEMBL1983129

Properties

Computed structural properties

Topological polar surface area: 185 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 38
Formal charge: 0
Complexity: 882

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