1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium | SBID = 768 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 128.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.8 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 191.1 | ||
| Sum Formula: | C11H18N5O2+ | ||
| M / g/mol: | 252.29 | ||
| Complexity: | 338.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: typical guest, charged
- Name: 1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- Preferred Abbreviation: 1-[5-(Butylcarbamoyl)-1H-pyrrole-2-ylcarbonyl]guanidinium
- IUPAC Name: [5-(butylcarbamoyl)-1H-pyrrole-2-carbonyl]-(diaminomethylidene)azanium
- CAS:
- CID: 101018015
- InChiKey: RFCZLPWIBAYPDP-UHFFFAOYSA-O
- InChi: InChI=1S/C11H17N5O2/c1-2-3-6-14-9(17)7-4-5-8(15-7)10(18)16-11(12)13/h4-5,15H,2-3,6H2,1H3,(H,14,17)(H4,12,13,16,18)/p+1
- CanoSmiles: CCCCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
- IsoSmiles: CCCCNC(=O)C1=CC=C(N1)C(=O)[NH+]=C(N)N
