((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)ureido)methyl)phosphonic acid | SBID = 534 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C51H95N2O9P
M / g/mol: 911.3
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical guest
  • Name: ((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)ureido)methyl)phosphonic acid
  • Preferred Abbreviation: ((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)ureido)methyl)phosphonic acid
  • IUPAC Name: ((3-(6-((3,4,5-tris(dodecyloxy)benzoyl)oxy)hexyl)ureido)methyl)phosphonic acid
  • CAS:
  • CID: -114
  • InChiKey: UDNYXGGGXYLKFT-UHFFFAOYSA-N
  • InChi: InChI=1S/C51H95N2O9P/c1-4-7-10-13-16-19-22-25-29-34-39-59-47-43-46(50(54)62-42-37-32-28-33-38-52-51(55)53-45-63(56,57)58)44-48(60-40-35-30-26-23-20-17-14-11-8-5-2)49(47)61-41-36-31-27-24-21-18-15-12-9-6-3/h43-44H,4-42,45H2,1-3H3,(H2,52,53,55)(H2,56,57,58)
  • CanoSmiles: O=C(OCCCCCCNC(NCP(O)(O)=O)=O)C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1
  • IsoSmiles: O=C(NCCCCCCOC(C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1)=O)NCP(O)(O)=O