Hexakis(butanyloxy)-p-Sulfonatocalix[6]arene | SBID = 256 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C66H78Na6O24S6 | ||
| M / g/mol: | 1585.62 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, calixarene, sulfonatocalixarene, typical host
- Name: Hexakis(butanyloxy)-p-Sulfonatocalix[6]arene
- Preferred Abbreviation: sCx6-C4
- IUPAC Name:
- CAS:
- CID: -34
- InChiKey: BUTYOCIJFXHUHR-UHFFFAOYSA-H
- InChi: InChI=1S/C66H84O24S6.6Na/c1-7-13-19-85-61-43-25-45-33-56(92(70,71)72)35-47(62(45)86-20-14-8-2)27-49-37-58(94(76,77)78)39-51(64(49)88-22-16-10-4)29-53-41-60(96(82,83)84)42-54(66(53)90-24-18-12-6)30-52-40-59(95(79,80)81)38-50(65(52)89-23-17-11-5)28-48-36-57(93(73,74)75)34-46(63(48)87-21-15-9-3)26-44(61)32-55(31-43)91(67,68)69;;;;;;/h31-42H,7-30H2,1-6H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84);;;;;;/q;6*+1/p-6
- CanoSmiles: O=[S-](C(C=C1CC2=C(OCCCC)C(CC3=CC([S-](=O)(=O)=O)=CC(CC4=CC([S-](=O)(=O)=O)=CC(CC5=CC([S-](=O)(=O)=O)=CC(CC(C=C([S-](=O)(=O)=O)C=C6C7)=C6OCCCC)=C5OCCCC)=C4OCCCC)=C3OCCCC)=CC([S-](=O)(=O)=O)=C2)=CC7=C1OCCCC)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
- IsoSmiles: O=[S-](C(C=C1CC2=C(OCCCC)C(CC3=CC([S-](=O)(=O)=O)=CC(CC4=CC([S-](=O)(=O)=O)=CC(CC5=CC([S-](=O)(=O)=O)=CC(CC(C=C([S-](=O)(=O)=O)C=C6C7)=C6OCCCC)=C5OCCCC)=C4OCCCC)=C3OCCCC)=CC([S-](=O)(=O)=O)=C2)=CC7=C1OCCCC)(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
