N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium | SBID = 2464 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 91.64
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 2.93
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: C16H18N3O4+
M / g/mol: 316.33182
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium
  • Preferred Abbreviation: N,N-dimethyl-N-(4-nitrobenzyl)-1-(4-nitrophenyl)methanaminium
  • IUPAC Name:
  • CAS:
  • CID: -1060
  • InChiKey: QSQMWYAJSIIWJO-UHFFFAOYSA-N
  • InChi: InChI=1S/C16H18N3O4/c1-19(2,11-13-3-7-15(8-4-13)17(20)21)12-14-5-9-16(10-6-14)18(22)23/h3-10H,11-12H2,1-2H3/q+1
  • CanoSmiles: [O-][N+](=O)c1ccc(cc1)C[N+](Cc1ccc(cc1)[N+](=O)[O-])(C)C
  • IsoSmiles: C[N+](CC1=CC=C([N+]([O-])=O)C=C1)(C)CC2=CC=C([N+]([O-])=O)C=C2