IR780 | SBID = 2183 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 6.25
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 10.01
Charge: 0.0
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: C36H44ClIN2
M / g/mol: 667.10543
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: IR780
  • Preferred Abbreviation: IR780
  • IUPAC Name:
  • CAS:
  • CID: -963
  • InChiKey: IRPKBYJYVJOQHQ-UHFFFAOYSA-M
  • InChi: InChI=1S/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1
  • CanoSmiles: CCCN1c2ccccc2C(/C/1=C/C=C/1\CCCC(=C1Cl)/C=C/C1=[N+](CCC)c2c(C1(C)C)cccc2)(C)C.[I-]
  • IsoSmiles: CCC[N+](C(C=CC=C1)=C1C2(C)C)=C2/C=C/C(CCC/3)=C(Cl)C3=C\C=C4C(C)(C)C(C=CC=C5)=C5N\4CCC.[I-]