PDI-Bis(Et-Me2N-Et-OH) | SBID = 820 | Compound |
Structure
Molecular Properties
| Interactions: | 37 | ||
| PubChem TPSA/Å2: | 115.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 2.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 2.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| Number of H-Bond Acceptors: | 6.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 474.4 | ||
| Sum Formula: | C36H38N4O6+2 | ||
| M / g/mol: | 622.7 | ||
| Complexity: | 1090.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest, dye
- Name: PDI-Bis(Et-Me2N-Et-OH)
- Preferred Abbreviation: PDI-Bis(Et-Me2N-Et-OH)
- IUPAC Name: 2-hydroxyethyl-[2-[18-[2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]ethyl]-dimethylazanium
- CAS:
- CID: 102342691
- InChiKey: JOXNRESHSOXCPN-UHFFFAOYSA-N
- InChi: InChI=1S/C36H38N4O6/c1-39(2,17-19-41)15-13-37-33(43)25-9-5-21-23-7-11-27-32-28(36(46)38(35(27)45)14-16-40(3,4)18-20-42)12-8-24(30(23)32)22-6-10-26(34(37)44)31(25)29(21)22/h5-12,41-42H,13-20H2,1-4H3/q+2
- CanoSmiles: C[N+](C)(CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC[N+](C)(C)CCO)C1=O)CCO
- IsoSmiles: C[N+](C)(CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CC[N+](C)(C)CCO)C1=O)CCO
