butanedioate; [3-[[di(tridecan-2-yl)azaniumyl]methyl]phenyl]methyl-di(tridecan-2-yl)azanium

Systemtic Name: butanedioate; [3-[[di(tridecan-2-yl)azaniumyl]methyl]phenyl]methyl-di(tridecan-2-yl)azanium Openeye Name: [3-[[bis(1-methyldodecyl)ammonio]methyl]phenyl]methyl-bis(1-methyldodecyl)ammonium; butanedioate CAS Name: butanedioate; [3-[[di(tridecan-2-yl)ammonio]methyl]phenyl]methyl-di(tridecan-2-yl)ammonium IUPAC Name: butanedioate; [3-[[di(tridecan-2-yl)azaniumyl]methyl]phenyl]methyl-di(tridecan-2-yl)azanium Traditional Name: [3-[[bis(1-methyldodecyl)ammonio]methyl]benzyl]-bis(1-methyldodecyl)ammonium; succinate Formula: C64H122N2O4 MolecularWeight: 983.66448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(C)[NH+](CC1=CC(=CC=C1)C[NH+](C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC.C(CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC(C)[NH+](CC1=CC(=CC=C1)C[NH+](C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC.C(CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C60H116N2.C4H6O4/c1-9-13-17-21-25-29-33-37-41-46-55(5)61(56(6)47-42-38-34-30-26-22-18-14-10-2)53-59-50-45-51-60(52-59)54-62(57(7)48-43-39-35-31-27-23-19-15-11-3)58(8)49-44-40-36-32-28-24-20-16-12-4;5-3(6)1-2-4(7)8/h45,50-52,55-58H,9-44,46-49,53-54H2,1-8H3;1-2H2,(H,5,6)(H,7,8)