sodium 5-[(propanoylamino)methyl]-2-[(2-triphenylphosphaniumylethanoylamino)methyl]benzenesulfonate

Systemtic Name: sodium 5-[(propanoylamino)methyl]-2-[(2-triphenylphosphaniumylethanoylamino)methyl]benzenesulfonate Openeye Name: sodium 5-[(propanoylamino)methyl]-2-[[(2-triphenylphosphaniumylacetyl)amino]methyl]benzenesulfonate CAS Name: sodium 5-[(1-oxopropylamino)methyl]-2-[[(1-oxo-2-triphenylphosphiniumylethyl)amino]methyl]benzenesulfonate IUPAC Name: sodium 5-[(propanoylamino)methyl]-2-[[(2-triphenylphosphaniumylacetyl)amino]methyl]benzenesulfonate Traditional Name: sodium 5-(propionamidomethyl)-2-[[(2-triphenylphosphiniumylacetyl)amino]methyl]besylate Formula: C31H31N2NaO5PS+ MolecularWeight: 597.616771

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NCC1=CC(=C(C=C1)CNC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCC(=O)NCC1=CC(=C(C=C1)CNC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C31H31N2O5PS.Na/c1-2-30(34)32-21-24-18-19-25(29(20-24)40(36,37)38)22-33-31(35)23-39(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;/h3-20H,2,21-23H2,1H3,(H2-,32,33,34,35,36,37,38);/q;+1