syn-Urea Naphthotube | SBID = 1023 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 8 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| 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: | C68H72N4O10 | ||
| M / g/mol: | 1105.32008 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: syn-Urea Naphthotube
- Preferred Abbreviation: syn-Urea Naphthotube
- IUPAC Name:
- CAS:
- CID: -326
- InChiKey: DKXVBBSHMHQCQJ-UHFFFAOYSA-N
- InChi: InChI=1S/C68H72N4O10/c1-5-9-29-75-53-21-17-43-39-13-25-57-63(43)47-33-61(79-57)80-58-26-14-40-44(64(47)58)18-22-55(77-31-11-7-3)51(40)37-71-68(74)72-38-52-42-16-28-60-66(46(42)20-24-56(52)78-32-12-8-4)48-34-62(82-60)81-59-27-15-41-45(65(48)59)19-23-54(76-30-10-6-2)50(41)36-70-67(73)69-35-49(39)53/h13-28,47-48,61-62H,5-12,29-38H2,1-4H3,(H2,69,70,73)(H2,71,72,74)
- CanoSmiles: CCCCOc1ccc2c3c1CNC(=O)NCc1c(OCCCC)ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(CNC(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCCCC)c4cc1)OCCCC
- IsoSmiles: CCCCOC1=C(CNC(NCC2=C(OCCCC)C=CC3=C2C=CC4=C3C(CC(O5)O4)C6=C5C=CC7=C6C=CC(OCCCC)=C7CN8)=O)C9=C(C=C1)C(C%10C%11=C(O%12)C=CC%13=C%11C=CC(OCCCC)=C%13CNC8=O)=C(OC%12C%10)C=C9
