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Home> Hot Product Listed B   > Benzenamine, 4-[(2-ethyl-2H-tetrazol-5-yl)methyl]- (9CI)
73003-66-4 structure

Benzenamine, 4-[(2-ethyl-2H-tetrazol-5-yl)methyl]- (9CI)

Iupac Name:trimethyl-[3-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]propyl]azanium;chloride
CAS No.:73003-66-4
Molecular Weight:387.908
Molecular Formula:C11H8N2 (isomer)
Names and Identifiers
Synonyms

4-[(2-ethyl-1,2,3,4-tetrazol-5-yl)methyl]aniline 4-[(2-ethyl-2h-tetrazol-5-yl)methyl]aniline benzenamine, 4-[(2-ethyl-2h-tetrazol-5-yl)methyl]- CTK5C8681 DTXSID90667303 HE380026 KB-289489 SCHEMBL4831202 ZINC39100857

Inchi
InChI=1S/C21H25N3O2.ClH/c1-22-16-10-11-17(23-12-7-13-24(2,3)4)19-18(16)20(25)14-8-5-6-9-15(14)21(19)26;/h5-6,8-11H,7,12-13H2,1-4H3,(H-,22,23,25,26);1H
InChkey
XOJHEYHMPASXIS-UHFFFAOYSA-N
Canonical Smiles
CNC1=C2C(=C(C=C1)NCCC[N+](C)(C)C)C(=O)C3=CC=CC=C3C2=O.[Cl-]
Reach Info
Computational chemical data
  • Molecular Weight:387.908g/mol
  • Molecular Formula:C11H8N2
  • Compound Is Canonicalized:True
  • Exact Mass:387.171
  • Monoisotopic Mass:387.171
  • Complexity:528
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:27
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQAAAADAzBmAQywIPAAACI AqRSQACCAAAlAgAIiIEIZMgIIDrA1ZGEIYhgkADIyccdiMCOgACAQAASAACAAQSAACQAAAAAAAAA AA==
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