1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene | SBID = 1141 | Compound |
Structure
Molecular Properties
| Interactions: | 10 | ||
| PubChem TPSA/Å2: | 289.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 18.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 3.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C54H66N3Na3O15S3 | ||
| M / g/mol: | 1162.3 | ||
| Complexity: | 1900.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags:
- Name: 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene
- Preferred Abbreviation: 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-triethylbenzene
- IUPAC Name: trisodium;4-[3-[(4S)-2-[[2,4,6-triethyl-3,5-bis[[(4S)-4-[3-(4-sulfonatobutoxy)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]methyl]phenyl]methyl]-4,5-dihydro-1,3-oxazol-4-yl]phenoxy]butane-1-sulfonate
- CAS:
- CID: 11542680
- InChiKey: FTWQPBLQYZNXGJ-WBDRKLQUSA-K
- InChi: InChI=1S/C54H69N3O15S3.3Na/c1-4-43-46(31-52-55-49(34-70-52)37-16-13-19-40(28-37)67-22-7-10-25-73(58,59)60)44(5-2)48(33-54-57-51(36-72-54)39-18-15-21-42(30-39)69-24-9-12-27-75(64,65)66)45(6-3)47(43)32-53-56-50(35-71-53)38-17-14-20-41(29-38)68-23-8-11-26-74(61,62)63;;;/h13-21,28-30,49-51H,4-12,22-27,31-36H2,1-3H3,(H,58,59,60)(H,61,62,63)(H,64,65,66);;;/q;3*+1/p-3/t49-,50-,51-;;;/m1.../s1
- CanoSmiles: CCC1=C(C(=C(C(=C1CC2=NC(CO2)C3=CC(=CC=C3)OCCCCS(=O)(=O)[O-])CC)CC4=NC(CO4)C5=CC(=CC=C5)OCCCCS(=O)(=O)[O-])CC)CC6=NC(CO6)C7=CC(=CC=C7)OCCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
- IsoSmiles: CCC1=C(C(=C(C(=C1CC2=N[C@H](CO2)C3=CC(=CC=C3)OCCCCS(=O)(=O)[O-])CC)CC4=N[C@H](CO4)C5=CC(=CC=C5)OCCCCS(=O)(=O)[O-])CC)CC6=N[C@H](CO6)C7=CC(=CC=C7)OCCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
