5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt | SBID = 1279 | Compound |
Structure
Molecular Properties
| Interactions: | 9 | ||
| PubChem TPSA/Å2: | 180.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 4.0 | ||
| Number of H-Bond Acceptors: | 10.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | |||
| Sum Formula: | C25H29BLi2N2O9P2 | ||
| M / g/mol: | 588.2 | ||
| Complexity: | 824.0 | ||
| Number of Conformers: | 0.0 |
Identifiers
- Tags: typical host, charged
- Name: 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt
- Preferred Abbreviation: 5-[4-[2-(dihydroxyboryl)benzylaminomethyl]benzoylamino]-1,3-xylylenebis(phosphonic acid lithium methyl) ester salt
- IUPAC Name: dilithium;[3-[[4-[[(2-boronophenyl)methylamino]methyl]benzoyl]amino]-5-[[methoxy(oxido)phosphoryl]methyl]phenyl]methyl-methoxyphosphinate
- CAS:
- CID: 102350677
- InChiKey: SSVPQNJOIIIJJV-UHFFFAOYSA-L
- InChi: InChI=1S/C25H31BN2O9P2.2Li/c1-36-38(32,33)16-19-11-20(17-39(34,35)37-2)13-23(12-19)28-25(29)21-9-7-18(8-10-21)14-27-15-22-5-3-4-6-24(22)26(30)31;;/h3-13,27,30-31H,14-17H2,1-2H3,(H,28,29)(H,32,33)(H,34,35);;/q;2*+1/p-2
- CanoSmiles: [Li+].[Li+].B(C1=CC=CC=C1CNCC2=CC=C(C=C2)C(=O)NC3=CC(=CC(=C3)CP(=O)([O-])OC)CP(=O)([O-])OC)(O)O
- IsoSmiles: [Li+].[Li+].B(C1=CC=CC=C1CNCC2=CC=C(C=C2)C(=O)NC3=CC(=CC(=C3)CP(=O)([O-])OC)CP(=O)([O-])OC)(O)O
