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

Systemtic Name: 1-butyl-2,3,3-trimethyl-5-nitro-indol-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-butyl-2,3,3-trimethyl-5-nitro-indol-1-ium; 4-methylbenzenesulfonate CAS Name: 1-butyl-2,3,3-trimethyl-5-nitroindol-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-butyl-2,3,3-trimethyl-5-nitroindol-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-butyl-2,3,3-trimethyl-5-nitro-indol-1-ium tosylate Formula: C22H28N2O5S MolecularWeight: 432.53312

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[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

CCCC[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/C15H21N2O2.C7H8O3S/c1-5-6-9-16-11(2)15(3,4)13-10-12(17(18)19)7-8-14(13)16;1-6-2-4-7(5-3-6)11(8,9)10/h7-8,10H,5-6,9H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1