1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium | SBID = 402 | Compound |
Structure
Molecular Properties
| Interactions: | 7 | ||
| PubChem TPSA/Å2: | 17.6 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 1.6 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 2.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 220.2 | ||
| Sum Formula: | C16H20N4+2 | ||
| M / g/mol: | 268.364 | ||
| Complexity: | 271.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aromatic, cation, typical guest, charged
- Name: 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
- Preferred Abbreviation: 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
- IUPAC Name: 1-methyl-3-[[4-[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
- CAS:
- CID: 4961411
- InChiKey: UYWWOKGGTLMGIY-UHFFFAOYSA-N
- InChi: InChI=1S/C16H20N4/c1-17-7-9-19(13-17)11-15-3-5-16(6-4-15)12-20-10-8-18(2)14-20/h3-10,13-14H,11-12H2,1-2H3/q+2
- CanoSmiles: C[N+]1=CN(C=C1)CC2=CC=C(C=C2)CN3C=C[N+](=C3)C
- IsoSmiles: C[N+]1=CN(C=C1)CC2=CC=C(C=C2)CN3C=C[N+](=C3)C
