1-[5-(methoxycarbonyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | SBID = 769 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 125.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 151.7 | ||
| Sum Formula: | C8H11N4O3+ | ||
| M / g/mol: | 211.2 | ||
| Complexity: | 298.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest, charged
- Name: 1-[5-(methoxycarbonyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- Preferred Abbreviation: 1-[5-(methoxycarbonyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- IUPAC Name: diaminomethylidene-(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)azanium
- CAS:
- CID: 101018017
- InChiKey: YTOYOODCNIPQSQ-UHFFFAOYSA-O
- InChi: InChI=1S/C8H10N4O3/c1-15-7(14)5-3-2-4(11-5)6(13)12-8(9)10/h2-3,11H,1H3,(H4,9,10,12,13)/p+1
- CanoSmiles: COC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
- IsoSmiles: COC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
