Valethamate bromide | SBID = 486 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2: 26.3
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 3.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 2.0
3D Volume/Å3:
Sum Formula: C19H32BrNO2
M / g/mol: 386.4
Complexity: 319.0
Number of Conformers: 0.0

Identifiers

  • Tags: aromatic, typical guest, charged
  • Name: Valethamate bromide
  • Preferred Abbreviation: Valethamate bromide
  • IUPAC Name: diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium;bromide
  • CAS: 90-22-2
  • CID: 7010
  • InChiKey: CEJGGHKJHDHLAZ-UHFFFAOYSA-M
  • InChi: InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
  • CanoSmiles: CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]
  • IsoSmiles: CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC.[Br-]