crystal violet | SBID = 1894 | 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: 3.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C25H30ClN3
M / g/mol: 407.9788
Complexity:
Number of Conformers:

Identifiers

  • Tags: dye
  • Name: crystal violet
  • Preferred Abbreviation: crystal violet
  • IUPAC Name: Methanaminium, N-[4-[bis[4-(dimethylamino)phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-methyl-, chloride (9CI)
  • CAS: 548-62-9
  • CID: -805
  • InChiKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
  • InChi: InChI=1S/C25H30N3.ClH/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6;/h7-18H,1-6H3;1H/q+1;/p-1
  • CanoSmiles: C/[N+](C)=C1C=C/C(C=C/1)=C(C2=CC=C(N(C)C)C=C2)\C3=CC=C(N(C)C)C=C3.[Cl-]
  • IsoSmiles: C/[N+](C)=C1C=C/C(C=C/1)=C(C2=CC=C(N(C)C)C=C2)\C3=CC=C(N(C)C)C=C3.[Cl-]