Amphipilic Cholin-alkyl-subsituted Calix[5]arene | SBID = 1537 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 5.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 15.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C125H210N5O15+++++ | ||
| M / g/mol: | 2023.0294 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, typical host
- Name: Amphipilic Cholin-alkyl-subsituted Calix[5]arene
- Preferred Abbreviation: ChCx5-12C
- IUPAC Name:
- CAS:
- CID: -598
- InChiKey: FNTBBIVQGHTJNK-UHFFFAOYSA-N
- InChi: InChI=1S/C125H210N5O15/c1-21-26-31-36-41-46-51-56-61-66-76-136-116-101-86-103-93-112(122(132)142-82-72-127(9,10)11)95-105(117(103)137-77-67-62-57-52-47-42-37-32-27-22-2)88-107-97-114(124(134)144-84-74-129(15,16)17)99-109(119(107)139-79-69-64-59-54-49-44-39-34-29-24-4)90-110-100-115(125(135)145-85-75-130(18,19)20)98-108(120(110)140-80-70-65-60-55-50-45-40-35-30-25-5)89-106-96-113(123(133)143-83-73-128(12,13)14)94-104(118(106)138-78-68-63-58-53-48-43-38-33-28-23-3)87-102(116)92-111(91-101)121(131)141-81-71-126(6,7)8/h91-100H,21-90H2,1-20H3/q+5
- CanoSmiles: CCCCCCCCCCCCOc1c2cc(cc1Cc1cc(cc(c1OCCCCCCCCCCCC)Cc1cc(cc(c1OCCCCCCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(c3)C(=O)OCC[N+](C)(C)C)OCCCCCCCCCCCC)cc(c1)C(=O)OCC[N+](C)(C)C)OCCCCCCCCCCCC)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C)C(=O)OCC[N+](C)(C)C
- IsoSmiles: CCCCCCCCCCCCOC1=C(CC(C=C(C(OCC[N+](C)(C)C)=O)C=C2CC3=C(OCCCCCCCCCCCC)C(CC4=CC(C(OCC[N+](C)(C)C)=O)=CC(C5)=C4OCCCCCCCCCCCC)=CC(C(OCC[N+](C)(C)C)=O)=C3)=C2OCCCCCCCCCCCC)C=C(C(OCC[N+](C)(C)C)=O)C=C1CC6=C(OCCCCCCCCCCCC)C5=CC(C(OCC[N+](C)(C)C)=O)=C6
