4-methylbenzenesulfonate; 4-(4-nitrophenyl)butyl-dipropyl-azanium

Systemtic Name: 4-methylbenzenesulfonate; 4-(4-nitrophenyl)butyl-dipropyl-azanium Openeye Name: 4-methylbenzenesulfonate; 4-(4-nitrophenyl)butyl-dipropyl-ammonium CAS Name: 4-methylbenzenesulfonate; 4-(4-nitrophenyl)butyl-dipropylammonium IUPAC Name: 4-methylbenzenesulfonate; 4-(4-nitrophenyl)butyl-dipropylazanium Traditional Name: 4-(4-nitrophenyl)butyl-dipropyl-ammonium tosylate Formula: C23H34N2O5S MolecularWeight: 450.59146

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+](CCC)CCCCC1=CC=C(C=C1)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[NH+](CCC)CCCCC1=CC=C(C=C1)[N+](=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C16H26N2O2.C7H8O3S/c1-3-12-17(13-4-2)14-6-5-7-15-8-10-16(11-9-15)18(19)20;1-6-2-4-7(5-3-6)11(8,9)10/h8-11H,3-7,12-14H2,1-2H3;2-5H,1H3,(H,8,9,10)