3-[dimethyl-[3-[(4-octylphenyl)carbonylamino]propyl]azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[dimethyl-[3-[(4-octylphenyl)carbonylamino]propyl]azaniumyl]propane-1-sulfonate Openeye Name: 3-[dimethyl-[3-[(4-octylbenzoyl)amino]propyl]ammonio]propane-1-sulfonate CAS Name: 3-[dimethyl-[3-[[(4-octylphenyl)-oxomethyl]amino]propyl]ammonio]-1-propanesulfonate IUPAC Name: 3-[dimethyl-[3-[(4-octylbenzoyl)amino]propyl]azaniumyl]propane-1-sulfonate Traditional Name: 3-[dimethyl-[3-[(4-octylbenzoyl)amino]propyl]ammonio]propane-1-sulfonate Formula: C23H40N2O4S MolecularWeight: 440.6397

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C23H40N2O4S/c1-4-5-6-7-8-9-12-21-13-15-22(16-14-21)23(26)24-17-10-18-25(2,3)19-11-20-30(27,28)29/h13-16H,4-12,17-20H2,1-3H3,(H-,24,26,27,28,29)