N-Methyl thebaine | SBID = 655 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 1.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H26NO3+
M / g/mol: 328.42534
Complexity:
Number of Conformers:

Identifiers

  • Tags: drug, cation, typical guest, charged
  • Name: N-Methyl thebaine
  • Preferred Abbreviation: N-Methyl thebaine
  • IUPAC Name:
  • CAS:
  • CID: -169
  • InChiKey: NOHRVJYSULRUDZ-XRKGNMEKSA-N
  • InChi: InChI=1S/C20H26NO3/c1-21(2)10-9-20-13-6-8-16(23-4)19(20)24-18-15(22-3)7-5-12(17(18)20)11-14(13)21/h5-8,13-14,16,19H,9-11H2,1-4H3/q+1/t13?,14?,16-,19?,20-/m0/s1
  • CanoSmiles: CO[C@H]1C=CC2[C@@]34C1Oc1c4c(CC2[N+](CC3)(C)C)ccc1OC
  • IsoSmiles: COC1=C2OC3[C@]4(CC[N+]5(C)C)C2=C(C=C1)CC5C4C=C[C@@H]3OC