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Home> Encyclopedia > Hot Product Listed 5   > 5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1)
117858-54-5 structure

5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, hydrochloride (1:1)

Iupac Name:2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]acetic acid
CAS No.:117858-54-5
Molecular Weight:1038.609
Molecular Formula:C14H19NO3 (isomer)
Names and Identifiers
Synonyms

5-benzothiazolamine, 4,5,6,7-tetrahydro-n-methyl-, monohydrochloride 5-Benzothiazolamine,4,5,6,7-tetrahydro-N-methyl-, monohydrochloride (9CI) 6-methylamino-4,5,6,7-tetrahydrobenzothiazolemonochlorhydrate AC1L2SE5 JL 14389 jl 14839 JL-14389 jl-14839 n-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-amine hydrochloride

Inchi
InChI=1S/C59H111N3O9S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-54(63)62-53(59(69)61-51(4)58(68)60-47-55(64)65)50-72-49-52(71-57(67)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)48-70-56(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h51-53H,5-50H2,1-4H3,(H,60,68)(H,61,69)(H,62,63)(H,64,65)/t51-,52?,53-/m0/s1
InChkey
MELKZHAKCJIPSL-JYHYCRSOSA-N
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(C)C(=O)NCC(=O)O
Isomers Smiles
CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)
CCCCCCCCCCCCCCC)C(=O)N[C@@H](C)C(=O)NCC(=O)O
Properties
Density
0.971
Boiling Point
292.8ºC at 760 mmHg
Vapour
0mmHg at 25°C
Refractive Index
1.488
Computational chemical data
  • Molecular Weight:1038.609g/mol
  • Molecular Formula:C14H19NO3
  • Compound Is Canonicalized:True
  • Exact Mass:1037.804
  • Monoisotopic Mass:1037.804
  • Complexity:1320
  • Rotatable Bond Count:57
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:203A^2
  • Heavy Atom Count:72
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/PABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACDzlwAaCCALABggI AAGQGAAAAAAAABAAAIGIAAADQBIggCAWAAAEFgCyAAGYyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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