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Home> Hot Product Listed T   > T6557327
54268-70-1 structure

T6557327

Iupac Name:1,3,3-trimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole;chloride
CAS No.:54268-70-1
Molecular Weight:419.009
Molecular Formula:C13H18N2O4 (isomer)
Names and Identifiers
Synonyms

MCULE-2405781441 MOLPORT-009-538-516 n-[1-(oxolan-2-yl)ethyl]-1-(propan-2-yl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide Z364103146

Inchi
InChI=1S/C27H31N2.ClH/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6;/h7-19H,1-6H3;1H/q+1;/p-1
InChkey
KVISPVDSKYDJKS-UHFFFAOYSA-M
Canonical Smiles
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C.[Cl-]
Computational chemical data
  • Molecular Weight:419.009g/mol
  • Molecular Formula:C13H18N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:418.218
  • Monoisotopic Mass:418.218
  • Complexity:689
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:3
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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