1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium | SBID = 761 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 171.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -1.5 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| 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: | 179.9 | ||
| Sum Formula: | C9H13N6O3+ | ||
| M / g/mol: | 253.24 | ||
| Complexity: | 390.0 | ||
| Number of Conformers: | 11.0 |
Identifiers
- Tags: typical guest
- Name: 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium
- Preferred Abbreviation: 1-[5-(carbamoylmethylcarbamoyl)-1h-pyrrole-2-ylcarbonyl]guanidinium
- IUPAC Name: [2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]acetyl]azanium
- CAS:
- CID: 136688353
- InChiKey: QFOJIQUSDRNUTH-UHFFFAOYSA-O
- InChi: InChI=1S/C9H12N6O3/c10-6(16)3-13-7(17)4-1-2-5(14-4)8(18)15-9(11)12/h1-2,14H,3H2,(H2,10,16)(H,13,17)(H4,11,12,15,18)/p+1
- CanoSmiles: C1=C(NC(=C1)C(=O)N=C(N)N)C(=O)NCC(=O)[NH3+]
- IsoSmiles: C1=C(NC(=C1)C(=O)N=C(N)N)C(=O)NCC(=O)[NH3+]
