Molecular Tweezer-sodium diacetate | SBID = 1515 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
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: 6.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C46H32Na2O6
M / g/mol: 726.72222
Complexity:
Number of Conformers:

Identifiers

  • Tags: molecular tweezer, typical host
  • Name: Molecular Tweezer-sodium diacetate
  • Preferred Abbreviation: Molecular Tweezer-sodium diacetate
  • IUPAC Name:
  • CAS:
  • CID: -587
  • InChiKey: FVPOYQYRUDHAKA-UHFFFAOYSA-L
  • InChi: InChI=1S/C46H34O6.2Na/c47-39(48)17-51-45-41-35-15-36(32-12-28-24-9-23(27(28)11-31(32)35)19-5-1-2-6-20(19)24)42(41)46(52-18-40(49)50)44-38-16-37(43(44)45)33-13-29-25-10-26(30(29)14-34(33)38)22-8-4-3-7-21(22)25;;/h1-8,11-14,23-26,35-38H,9-10,15-18H2,(H,47,48)(H,49,50);;/q;2*+1/p-2
  • CanoSmiles: [O-]C(=O)COc1c2c(c(c3c1C1CC3c3c1cc1c(c3)C3CC1c1c3cccc1)OCC(=O)[O-])C1CC2c2c1cc1c(c2)C2CC1c1c2cccc1.[Na+].[Na+]
  • IsoSmiles: O=C([O-])COC1=C(C2=C(OCC([O-])=O)C3=C1C4C5=CC6=C(C7C(C=CC=C8)=C8C6C7)C=C5C3C4)C9C%10=CC%11=C(C=C%10C2C9)C%12C%13=C(C%11C%12)C=CC=C%13.[Na+].[Na+]