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Home> Hot Product Listed Z   > ZINC58307677
12227-77-9 structure

ZINC58307677

Iupac Name:aluminum
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate
trichloride
CAS No.:12227-77-9
Molecular Weight:1460.988738
Molecular Formula:C19H24N4O4 (isomer)
Names and Identifiers
Synonyms

MCULE-4226440172 methyl 5-nitro-2-({3-[(2-oxo-1,2-dihydropyrimidin-1-yl)methyl]phenyl}amino)benzoate MOLPORT-009-078-705 T6836708 Z646325794

Inchi
InChI=1/3C28H30N2O3.Al.3ClH/c3*1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;;;;/h3*9-18H,5-8H2,1-4H3;;3*1H/q;;;+3;;;/p-3
Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)[O-].[Al+3].[Cl-].[Cl-].[Cl-]
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 12227-77-9 EC: ZINC58307677 ·ECHA C&L Inventory for CAS: CAS: 12227-77-9 EC: ZINC58307677
Computational chemical data
  • Molecular Weight:1460.988738g/mol
  • Molecular Formula:C19H24N4O4
  • Exact Mass:1458.565025
  • Monoisotopic Mass:1458.565025
  • Complexity:805
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:167
  • Heavy Atom Count:103
  • 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:7
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