D9D2+ | SBID = 2493 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | 6.48 | ||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | 2.56 | ||
| Charge: | 2.0 | ||
| 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: | C21H42N4++ | ||
| M / g/mol: | 350.58498 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest
- Name: D9D2+
- Preferred Abbreviation: 1,1'-(nonane-1,9-diyl)bis(1,4-diazabicyclo[2.2.2]octan-1-ium)
- IUPAC Name:
- CAS:
- CID: -1085
- InChiKey: UIESPXWHEAVIDR-UHFFFAOYSA-N
- InChi: InChI=1S/C21H42N4/c1(2-4-6-14-24-16-8-22(9-17-24)10-18-24)3-5-7-15-25-19-11-23(12-20-25)13-21-25/h1-21H2/q+2
- CanoSmiles: C(CCCC[N+]12CCN(CC1)CC2)CCCC[N+]12CCN(CC1)CC2
- IsoSmiles: N12CC[N+](CC2)(CCCCCCCCC[N+]34CCN(CC4)CC3)CC1
