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Home> Hot Product Listed M   > MOLPORT-010-838-416
83221-62-9 structure

MOLPORT-010-838-416

Iupac Name:potassium;sodium;(3E)-3-[(2-methylphenyl)hydrazinylidene]-7-[[(6E)-6-[(2-methylphenyl)hydrazinylidene]-5-oxo-7-sulfonatonaphthalen-2-yl]carbamoylamino]-4-oxonaphthalene-2-sulfonate
CAS No.:83221-62-9
Molecular Weight:800.834
Molecular Formula:C14H16CLN5O2 (isomer)
Names and Identifiers
Synonyms

4-(3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl)-2-(o-tolyl)phthalazin-1(2h)-one 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1(2h)-one 4-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylphenyl)phthalazin-1-one AKOS005725658 BG01394944 F3398-0618 HTS002637 MCULE-2008763153 STL097028 ZINC64950212

Inchi
InChI=1S/C35H28N6O9S2.K.Na/c1-19-7-3-5-9-27(19)38-40-31-29(51(45,46)47)17-21-15-23(11-13-25(21)33(31)42)36-35(44)37-24-12-14-26-22(16-24)18-30(52(48,49)50)32(34(26)43)41-39-28-10-6-4-8-20(28)2;;/h3-18,38-39H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2/b40-31-,41-32-;;
InChkey
WJDBQADBGIOOMK-NTHMGZGWSA-L
Canonical Smiles
CC1=CC=CC=C1NN=C2C(=CC3=C(C2=O)C=CC(=C3)NC(=O)NC4=CC5=C(C=C4)C(=O)C(=NNC6=CC=CC=C6C)C(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[K+]
Computational chemical data
  • Molecular Weight:800.834g/mol
  • Molecular Formula:C14H16CLN5O2
  • Compound Is Canonicalized:True
  • Exact Mass:800.074
  • Monoisotopic Mass:800.074
  • Complexity:1610
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:255A^2
  • Heavy Atom Count:54
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADceB/vCBgQAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAACBVAAAHgQYAAAADAyB2AAzwILiAAKo A6RyUHDSBAAlAgAYiAEgZNiIIDLAlZGEIQhonAJIyacYiYCeiAAAQAASAAAQAACAACQAAAAAAAAA AA==
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