1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene | SBID = 1140 | 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: | C51H60N3Na3O15S3 | ||
| M / g/mol: | 1120.2 | ||
| Complexity: | 1850.0 | ||
| 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-trimethylbenzene
- Preferred Abbreviation: 1,3,5-tris[[(4s)-4-[3-[4-(sodiosulfo)butoxy]phenyl]-2-oxazoline-2-yl]methyl]-2,4,6-trimethylbenzene
- IUPAC Name: trisodium;4-[3-[(4S)-2-[[2,4,6-trimethyl-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: 11665281
- InChiKey: BDPOFIGTBYHVAJ-JJUAJEBMSA-K
- InChi: InChI=1S/C51H63N3O15S3.3Na/c1-34-43(28-49-52-46(31-67-49)37-13-10-16-40(25-37)64-19-4-7-22-70(55,56)57)35(2)45(30-51-54-48(33-69-51)39-15-12-18-42(27-39)66-21-6-9-24-72(61,62)63)36(3)44(34)29-50-53-47(32-68-50)38-14-11-17-41(26-38)65-20-5-8-23-71(58,59)60;;;/h10-18,25-27,46-48H,4-9,19-24,28-33H2,1-3H3,(H,55,56,57)(H,58,59,60)(H,61,62,63);;;/q;3*+1/p-3/t46-,47-,48-;;;/m1.../s1
- CanoSmiles: CC1=C(C(=C(C(=C1CC2=NC(CO2)C3=CC(=CC=C3)OCCCCS(=O)(=O)[O-])C)CC4=NC(CO4)C5=CC(=CC=C5)OCCCCS(=O)(=O)[O-])C)CC6=NC(CO6)C7=CC(=CC=C7)OCCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
- IsoSmiles: CC1=C(C(=C(C(=C1CC2=N[C@H](CO2)C3=CC(=CC=C3)OCCCCS(=O)(=O)[O-])C)CC4=N[C@H](CO4)C5=CC(=CC=C5)OCCCCS(=O)(=O)[O-])C)CC6=N[C@H](CO6)C7=CC(=CC=C7)OCCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]
