1-(6-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide | SBID = 2607 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 148.76
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 6.0
Charge: 2.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula:
M / g/mol:
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 1-(6-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide
  • Preferred Abbreviation: 1-V2+
  • IUPAC Name:
  • CAS:
  • CID: -1154
  • InChiKey: XASNHXWVRLYDRM-UHFFFAOYSA-N
  • InChi: InChI=1S/C28H37N3O7.2BrH/c1-2-30-18-10-22(11-19-30)23-12-20-31(21-13-23)17-5-3-4-6-24(32)29-28(14-7-25(33)34,15-8-26(35)36)16-9-27(37)38;;/h10-13,18-21H,2-9,14-17H2,1H3,(H2-2,29,32,33,34,35,36,37,38);2*1H
  • CanoSmiles:
  • IsoSmiles: CC[N+]1=CC=C(C2=CC=[N+](CCCCCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)C=C2)C=C1.[Br-].[Br-]