4-methylbenzenesulfonate; 2,3,3-trimethyl-5-nitro-1-propyl-indol-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-5-nitro-1-propyl-indol-1-ium Openeye Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-5-nitro-1-propyl-indol-1-ium CAS Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-5-nitro-1-propylindol-1-ium IUPAC Name: 4-methylbenzenesulfonate; 2,3,3-trimethyl-5-nitro-1-propylindol-1-ium Traditional Name: 2,3,3-trimethyl-5-nitro-1-propyl-indol-1-ium tosylate Formula: C21H26N2O5S MolecularWeight: 418.50654

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=C(C(C2=C1C=CC(=C2)[N+](=O)[O-])(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCC[N+]1=C(C(C2=C1C=CC(=C2)[N+](=O)[O-])(C)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C14H19N2O2.C7H8O3S/c1-5-8-15-10(2)14(3,4)12-9-11(16(17)18)6-7-13(12)15;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9H,5,8H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1