(E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide | SBID = 1041 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 5.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C26H35Br2N3O2
M / g/mol: 581.383
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide
  • Preferred Abbreviation: (E)-4-(2-(7-(diethylamino)-2-oxo-2H-chromen-3-yl)vinyl)-1-(3-(trimethylammonio)propyl)pyridin-1-ium bromide
  • IUPAC Name:
  • CAS:
  • CID: -333
  • InChiKey: WTETVGFUYXWTJQ-UHFFFAOYSA-L
  • InChi: InChI=1S/C26H35N3O2.2BrH/c1-6-28(7-2)24-12-11-22-19-23(26(30)31-25(22)20-24)10-9-21-13-16-27(17-14-21)15-8-18-29(3,4)5;;/h9-14,16-17,19-20H,6-8,15,18H2,1-5H3;2*1H/q+2;;/p-2
  • CanoSmiles: CCN(c1ccc2c(c1)oc(=O)c(c2)/C=C/c1cc[n+](cc1)CCC[N+](C)(C)C)CC.[Br-].[Br-]
  • IsoSmiles: O=C2OC1=CC(N(CC)CC)=CC=C1C=C2/C=C/C3=CC=[N+](CCC[N+](C)(C)C)C=C3.[Br-].[Br-]