6-(3-(((pyridin-2-yl-l3-oxidaneyl)sulfonyl)methyl)ureido)hexyl 3,4,5-tris(dodecyloxy)benzoate | SBID = 535 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| 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: | C56H99N3O9S | ||
| M / g/mol: | 990.48 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest, charged
- Name: 6-(3-(((pyridin-2-yl-l3-oxidaneyl)sulfonyl)methyl)ureido)hexyl 3,4,5-tris(dodecyloxy)benzoate
- Preferred Abbreviation: 6-(3-(((pyridin-2-yl-l3-oxidaneyl)sulfonyl)methyl)ureido)hexyl 3,4,5-tris(dodecyloxy)benzoate
- IUPAC Name: 6-(3-(((pyridin-2-yl-l3-oxidaneyl)sulfonyl)methyl)ureido)hexyl 3,4,5-tris(dodecyloxy)benzoate
- CAS:
- CID: -115
- InChiKey: XZCNJJLRKFKYHK-UHFFFAOYSA-N
- InChi: InChI=1S/C51H94N2O9S.C5H5N/c1-4-7-10-13-16-19-22-25-29-34-39-59-47-43-46(50(54)62-42-37-32-28-33-38-52-51(55)53-45-63(56,57)58)44-48(60-40-35-30-26-23-20-17-14-11-8-5-2)49(47)61-41-36-31-27-24-21-18-15-12-9-6-3;1-2-4-6-5-3-1/h43-44H,4-42,45H2,1-3H3,(H2,52,53,55)(H,56,57,58);1-5H
- CanoSmiles: O=C(NCCCCCCOC(C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1)=O)NCS(=O)([O-])=O.C2=CC=CC=[NH+]2
- IsoSmiles: O=C(NCCCCCCOC(C1=CC(OCCCCCCCCCCCC)=C(OCCCCCCCCCCCC)C(OCCCCCCCCCCCC)=C1)=O)NCS(=O)([O-])=O.C2=CC=CC=[NH+]2
