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

Systemtic Name: 3-[3-[(4-hexylphenyl)carbonylamino]propyl-dimethyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[3-[(4-hexylbenzoyl)amino]propyl-dimethyl-ammonio]propane-1-sulfonate CAS Name: 3-[3-[[(4-hexylphenyl)-oxomethyl]amino]propyl-dimethylammonio]-1-propanesulfonate IUPAC Name: 3-[3-[(4-hexylbenzoyl)amino]propyl-dimethylazaniumyl]propane-1-sulfonate Traditional Name: 3-[3-[(4-hexylbenzoyl)amino]propyl-dimethyl-ammonio]propane-1-sulfonate Formula: C21H36N2O4S MolecularWeight: 412.58654

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H36N2O4S/c1-4-5-6-7-10-19-11-13-20(14-12-19)21(24)22-15-8-16-23(2,3)17-9-18-28(25,26)27/h11-14H,4-10,15-18H2,1-3H3,(H-,22,24,25,26,27)