5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt | SBID = 1281 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 9
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 3.0
Number of H-Bond Acceptors: 10.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C22H31BLi2N2O9P2
M / g/mol: 554.130062
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, charged
  • Name: 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
  • Preferred Abbreviation: 5-[4-(2-dihydroxyboryl-benzyl-N-methylamino)-butyroylamino]-m-xylylene bisphosphonic acid dimethyl ester dilithium salt
  • IUPAC Name:
  • CAS:
  • CID: -435
  • InChiKey: JNUHXMNTUZPCCB-UHFFFAOYSA-L
  • InChi: InChI=1S/C22H33BN2O9P2.2Li/c1-25(22(26)9-6-10-24-14-19-7-4-5-8-21(19)23(27)28)20-12-17(15-35(29,30)33-2)11-18(13-20)16-36(31,32)34-3;;/h4-5,7-8,11-13,24,27-28H,6,9-10,14-16H2,1-3H3,(H,29,30)(H,31,32);;/q;2*+1/p-2
  • CanoSmiles: COP(=O)(Cc1cc(cc(c1)N(C(=O)CCCNCc1ccccc1B(O)O)C)CP(=O)(OC)[O-])[O-].[Li+].[Li+]
  • IsoSmiles: O=P([O-])(OC)CC1=CC(CP([O-])(OC)=O)=CC(N(C)C(CCCNCC2=C(B(O)O)C=CC=C2)=O)=C1.[Li+].[Li+]