tetracarboxamide-bicyclic guanidinium iodide | SBID = 1972 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 6 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 5.0 | ||
| Number of H-Bond Acceptors: | 8.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C23H42IN7O4 | ||
| M / g/mol: | 607.52855 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical host, charged
- Name: tetracarboxamide-bicyclic guanidinium iodide
- Preferred Abbreviation: tetracarboxamide-bicyclic guanidinium iodide
- IUPAC Name: 2,2,8,8-tetrakis(propylcarbamoyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium iodide
- CAS:
- CID: -847
- InChiKey: QRKYVOIUUCXIRB-UHFFFAOYSA-N
- InChi: InChI=1S/C23H41N7O4.HI/c1-5-11-24-17(31)22(18(32)25-12-6-2)9-15-30-16-10-23(29-21(30)28-22,19(33)26-13-7-3)20(34)27-14-8-4;/h5-16H2,1-4H3,(H5,24,25,26,27,28,29,31,32,33,34);1H
- CanoSmiles: CCCNC(=O)C1(CC[N+]2=C(N1)NC(CC2)(C(=O)NCCC)C(=O)NCCC)C(=O)NCCC.[I-]
- IsoSmiles: O=C(C1(C(NCCC)=O)CC[N+]2=C(NC(C(NCCC)=O)(C(NCCC)=O)CC2)N1)NCCC.[I-]
