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Home> Encyclopedia > Hot Product Listed 5   > 5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, sodium salt(1:1)
1206985-79-6 structure

5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, sodium salt(1:1)

Iupac Name:N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1,3-benzothiazole-2-carboxamide
CAS No.:1206985-79-6
EINECS(EC#): 256-629-8
Molecular Weight:337.397
Molecular Formula:C25H35F3O5 (isomer)
Names and Identifiers
Synonyms

5H-Benzo[a]phenothiazine-2-sulfonicacid, 9-(dimethylamino)-6-hydroxy-5-oxo-, monosodiumsalt (9CI) C.I. 52055 C.I. Mordant Blue 51 (8CI)

Inchi
InChI=1S/C18H15N3O2S/c22-16-9-4-10-21(16)13-6-3-5-12(11-13)19-17(23)18-20-14-7-1-2-8-15(14)24-18/h1-3,5-8,11H,4,9-10H2,(H,19,23)
InChkey
LFRQCJMWHSHWEQ-UHFFFAOYSA-N
Canonical Smiles
C1CC(=O)N(C1)C2=CC(=CC=C2)NC(=O)C3=NC4=CC=CC=C4S3
Properties
Density
1.51
Boiling Point
503.9°Cat760mmHg
Flash Point
°C
Computational chemical data
  • Molecular Weight:337.397g/mol
  • Molecular Formula:C25H35F3O5
  • Compound Is Canonicalized:True
  • Exact Mass:337.088
  • Monoisotopic Mass:337.088
  • Complexity:501
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:90.5A^2
  • Heavy Atom Count:24
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHgQQAAAACAjB1gQwwbPIEAis ASVyVACD8KBjCjhImD24ZJgIYLLg0fGUIAhglgDoyAcUAAAAAAAAAAQAAQAAAAAACAACAAAAAAAA AA==
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