4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-1-methylpyridin-1-ium | SBID = 1127 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 7.1 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.0 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 1.0 | ||
| Number of Stereogenic Bonds (E/Z): | 2.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 226.9 | ||
| Sum Formula: | C18H21N2+ | ||
| M / g/mol: | 265.4 | ||
| Complexity: | 316.0 | ||
| Number of Conformers: | 3.0 |
Identifiers
- Tags: aromatic, cation, typical guest, charged
- Name: 4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-1-methylpyridin-1-ium
- Preferred Abbreviation: 4-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-dien-1-yl)-1-methylpyridin-1-ium
- IUPAC Name: N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline
- CAS: 89846-21-9
- CID: 6376599
- InChiKey: POMWLWLIVQQZTJ-UHFFFAOYSA-N
- InChi: InChI=1S/C18H21N2/c1-19(2)18-10-8-16(9-11-18)6-4-5-7-17-12-14-20(3)15-13-17/h4-15H,1-3H3/q+1
- CanoSmiles: C[N+]1=CC=C(C=C1)C=CC=CC2=CC=C(C=C2)N(C)C
- IsoSmiles: C[N+]1=CC=C(C=C1)/C=C/C=C/C2=CC=C(C=C2)N(C)C
