3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate; tris(2,3-dimethylpentadecan-2-yl)azanium

Systemtic Name: 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate; tris(2,3-dimethylpentadecan-2-yl)azanium Openeye Name: 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate; tris(1,1,2-trimethyltetradecyl)ammonium CAS Name: 3-bis(3-sulfonatophenyl)phosphinobenzenesulfonate; tris(2,3-dimethylpentadecan-2-yl)ammonium IUPAC Name: 3-bis(3-sulfonatophenyl)phosphanylbenzenesulfonate; tris(2,3-dimethylpentadecan-2-yl)azanium Traditional Name: 3-bis(3-sulfonatophenyl)phosphinobesylate; tris(1,1,2-trimethyltetradecyl)ammonium Formula: C171H330N3O9PS3 MolecularWeight: 2699.633361

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.CCCCCCCCCCCCC(C)C(C)(C)[NH+](C(C)(C)C(C)CCCCCCCCCCCC)C(C)(C)C(C)CCCCCCCCCCCC.C1=CC(=CC(=C1)S(=O)(=O)[O-])P(C2=CC(=CC=C2)S(=O)(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-]

InChI

InChI=1S/3C51H105N.C18H15O9PS3/c3*1-13-16-19-22-25-28-31-34-37-40-43-46(4)49(7,8)52(50(9,10)47(5)44-41-38-35-32-29-26-23-20-17-14-2)51(11,12)48(6)45-42-39-36-33-30-27-24-21-18-15-3;19-29(20,21)16-7-1-4-13(10-16)28(14-5-2-8-17(11-14)30(22,23)24)15-6-3-9-18(12-15)31(25,26)27/h3*46-48H,13-45H2,1-12H3;1-12H,(H,19,20,21)(H,22,23,24)(H,25,26,27)