1-(6-((1,7-bis((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-4-(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-1,7-dioxoheptan-4-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide | SBID = 2608 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2: 459.86
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 14.2
Charge: 0.0
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: C58H84Br2N6O22
M / g/mol: 1377.12256
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: 1-(6-((1,7-bis((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-4-(3-((1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl)amino)-3-oxopropyl)-1,7-dioxoheptan-4-yl)amino)-6-oxohexyl)-1'-ethyl-[4,4'-bipyridine]-1,1'-diium bromide
  • Preferred Abbreviation: 2-V2+
  • IUPAC Name:
  • CAS:
  • CID: -1155
  • InChiKey: KQRSOIPWYYIHHQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C58H82N6O22.2BrH/c1-2-63-36-19-40(20-37-63)41-21-38-64(39-22-41)35-5-3-4-6-42(65)59-55(23-7-43(66)60-56(26-10-46(69)70,27-11-47(71)72)28-12-48(73)74,24-8-44(67)61-57(29-13-49(75)76,30-14-50(77)78)31-15-51(79)80)25-9-45(68)62-58(32-16-52(81)82,33-17-53(83)84)34-18-54(85)86;;/h19-22,36-39H,2-18,23-35H2,1H3,(H11-2,59,60,61,62,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86);2*1H
  • CanoSmiles: CC[n+]1ccc(cc1)c1cc[n+](cc1)CCCCCC(=O)NC(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)(CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)CCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.[Br-].[Br-]
  • IsoSmiles: CC[N+]1=CC=C(C2=CC=[N+](CCCCCC(NC(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)(CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)CCC(NC(CCC(O)=O)(CCC(O)=O)CCC(O)=O)=O)=O)C=C2)C=C1.[Br-].[Br-]