NMe3-functional pillar[5]arene_bromide | SBID = 2715 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 92.3 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 19.56 | ||
| 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: | C85H150Br10N10O10 | ||
| M / g/mol: | 2271.2015 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host, pillararene
- Name: NMe3-functional pillar[5]arene_bromide
- Preferred Abbreviation: P5A-CH2CH2NMe3
- IUPAC Name:
- CAS:
- CID: -1209
- InChiKey: CYGAYASJBILCHO-UHFFFAOYSA-D
- InChi: InChI=1S/C85H150N10O10.10BrH/c1-86(2,3)31-41-96-76-56-67-52-69-59-81(101-46-36-91(16,17)18)71(61-80(69)100-45-35-90(13,14)15)54-73-63-85(105-50-40-95(28,29)30)75(65-84(73)104-49-39-94(25,26)27)55-74-64-82(102-47-37-92(19,20)21)72(62-83(74)103-48-38-93(22,23)24)53-70-60-78(98-43-33-88(7,8)9)68(58-79(70)99-44-34-89(10,11)12)51-66(76)57-77(67)97-42-32-87(4,5)6;;;;;;;;;;/h56-65H,31-55H2,1-30H3;10*1H/q+10;;;;;;;;;;/p-10
- CanoSmiles: C[N+](CCOc1cc2Cc3cc(OCC[N+](C)(C)C)c(cc3OCC[N+](C)(C)C)Cc3cc(OCC[N+](C)(C)C)c(cc3OCC[N+](C)(C)C)Cc3c(cc(Cc4c(cc(Cc1cc2OCC[N+](C)(C)C)c(OCC[N+](C)(C)C)c4)OCC[N+](C)(C)C)c(OCC[N+](C)(C)C)c3)OCC[N+](C)(C)C)(C)C.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-]
- IsoSmiles: C[N+](CCOC1=C(CC2=CC(OCC[N+](C)(C)C)=C(C3)C=C2OCC[N+](C)(C)C)C=C(OCC[N+](C)(C)C)C(CC4=C(OCC[N+](C)(C)C)C=C(CC5=CC(OCC[N+](C)(C)C)=C(CC6=C(OCC[N+](C)(C)C)C=C3C(OCC[N+](C)(C)C)=C6)C=C5OCC[N+](C)(C)C)C(OCC[N+](C)(C)C)=C4)=C1)(C)C.[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].[Br-]
