Dansylcholine | SBID = 2181 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 49.41
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 2.47
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: C17H26N3O2S+
M / g/mol: 336.47224
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: Dansylcholine
  • Preferred Abbreviation: Dansylcholine
  • IUPAC Name:
  • CAS:
  • CID: -961
  • InChiKey: YDXJGZOGFFBWLX-UHFFFAOYSA-N
  • InChi: InChI=1S/C17H26N3O2S/c1-19(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)18-12-13-20(3,4)5/h6-11,18H,12-13H2,1-5H3/q+1
  • CanoSmiles: CN(c1cccc2c1cccc2S(=O)(=O)NCC[N+](C)(C)C)C
  • IsoSmiles: C[N+](C)(C)CCNS(C1=CC=CC2=C(C=CC=C21)N(C)C)(=O)=O