quaternary-ammonium-modified azocalix[4]arene dodecyloxy ether | SBID = 2097 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 6 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 4.0 | ||
| 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: | C124H192N12O12++++ | ||
| M / g/mol: | 2042.92448 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: quaternary-ammonium-modified azocalix[4]arene dodecyloxy ether
- Preferred Abbreviation: QACx4-12C
- IUPAC Name:
- CAS:
- CID: -919
- InChiKey: QUWSYGFGMOBRLE-UHFFFAOYSA-N
- InChi: InChI=1S/C124H192N12O12/c1-17-21-25-29-33-37-41-45-49-53-73-141-121-97-77-99-83-110(130-126-106-59-67-118(68-60-106)146-94-114(138)90-134(8,9)10)85-101(122(99)142-74-54-50-46-42-38-34-30-26-22-18-2)79-103-87-112(132-128-108-63-71-120(72-64-108)148-96-116(140)92-136(14,15)16)88-104(124(103)144-76-56-52-48-44-40-36-32-28-24-20-4)80-102-86-111(131-127-107-61-69-119(70-62-107)147-95-115(139)91-135(11,12)13)84-100(123(102)143-75-55-51-47-43-39-35-31-27-23-19-3)78-98(121)82-109(81-97)129-125-105-57-65-117(66-58-105)145-93-113(137)89-133(5,6)7/h57-72,81-88,113-116,137-140H,17-56,73-80,89-96H2,1-16H3/q+4
- CanoSmiles: CCCCCCCCCCCCOc1c2cc(cc1Cc1cc(/N=N/c3ccc(cc3)OCC(C[N+](C)(C)C)O)cc(c1OCCCCCCCCCCCC)Cc1c(c(Cc3c(c(C2)cc(/N=N/c2ccc(cc2)OCC(C[N+](C)(C)C)O)c3)OCCCCCCCCCCCC)cc(c1)/N=N/c1ccc(cc1)OCC(C[N+](C)(C)C)O)OCCCCCCCCCCCC)/N=N/c1ccc(cc1)OCC(C[N+](C)(C)C)O
- IsoSmiles: CCCCCCCCCCCCOC1=C(C=C(/N=N/C2=CC=C(OCC(O)C[N+](C)(C)C)C=C2)C=C1CC3=CC(/N=N/C4=CC=C(OCC(O)C[N+](C)(C)C)C=C4)=CC(CC5=CC(/N=N/C6=CC=C(OCC(O)C[N+](C)(C)C)C=C6)=CC7=C5OCCCCCCCCCCCC)=C3OCCCCCCCCCCCC)CC8=CC(/N=N/C9=CC=C(OCC(O)C[N+](C)(C)C)C=C9)=CC(C7)=C8OCCCCCCCCCCCC
