[5-carboxy-2-(pentanoylamino)phenyl]-methyl-bis[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]azanium

Systemtic Name: [5-carboxy-2-(pentanoylamino)phenyl]-methyl-bis[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]azanium Openeye Name: [5-carboxy-2-(pentanoylamino)phenyl]-methyl-bis[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ammonium CAS Name: [5-carboxy-2-(1-oxopentylamino)phenyl]-methyl-bis[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ammonium IUPAC Name: [5-carboxy-2-(pentanoylamino)phenyl]-methyl-bis[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]azanium Traditional Name: [5-carboxy-2-(valerylamino)phenyl]-methyl-bis[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ammonium Formula: C39H35N10O3+ MolecularWeight: 691.7604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](C)(C2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

Isomeric SMILES

CCCCC(=O)NC1=C(C=C(C=C1)C(=O)O)[N+](C)(C2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=CC=C(C=C5)C6=CC=CC=C6C7=NNN=N7

InChI

InChI=1S/C39H34N10O3/c1-3-4-13-36(50)40-34-23-18-27(39(51)52)24-35(34)49(2,28-19-14-25(15-20-28)30-9-5-7-11-32(30)37-41-45-46-42-37)29-21-16-26(17-22-29)31-10-6-8-12-33(31)38-43-47-48-44-38/h5-12,14-24H,3-4,13H2,1-2H3,(H3-,40,41,42,43,44,45,46,47,48,50,51,52)/p+1