anti-Thiourea Naphthotube | SBID = 1121 | 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: | C68H72N4O8S2 | ||
| M / g/mol: | 1137.45128 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: anti-Thiourea Naphthotube
- Preferred Abbreviation: anti-Thiourea Naphthotube
- IUPAC Name:
- CAS:
- CID: -357
- InChiKey: WMFZATWLTCZDNH-UHFFFAOYSA-N
- InChi: InChI=1S/C68H72N4O8S2/c1-5-9-29-73-53-21-17-43-39-13-25-57-63(43)47-33-61(77-57)78-58-26-14-40-44(64(47)58)18-22-55(75-31-11-7-3)51(40)37-71-68(82)72-38-52-42-16-28-60-66(46(42)20-24-56(52)76-32-12-8-4)48-34-62(80-60)79-59-27-15-41-45(65(48)59)19-23-54(74-30-10-6-2)50(41)36-70-67(81)69-35-49(39)53/h13-28,47-48,61-62H,5-12,29-38H2,1-4H3,(H2,69,70,81)(H2,71,72,82)
- CanoSmiles: CCCCOc1ccc2c3c1CNC(=S)NCc1c(OCCCC)ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(CNC(=S)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCCCC)c4cc1)OCCCC
- IsoSmiles: CCCCOC1=C(CNC(NCC2=C(OCCCC)C=CC3=C2C=CC(O4)=C3C5CC4OC6=C5C7=C(C=C6)C8=C(OCCCC)C=C7)=S)C9=C(C=C1)C(C%10C%11=C(O%12)C=CC%13=C%11C=CC(OCCCC)=C%13CNC(NC8)=S)=C(OC%12C%10)C=C9
