1,2-dimethyl-4-pentoxy-3,5-diphenyl-pyrazol-2-ium; methylbenzene; sulfate

Systemtic Name: 1,2-dimethyl-4-pentoxy-3,5-diphenyl-pyrazol-2-ium; methylbenzene; sulfate Openeye Name: 1,2-dimethyl-4-pentoxy-3,5-diphenyl-pyrazol-2-ium; toluene; sulfate CAS Name: 1,2-dimethyl-4-pentoxy-3,5-diphenylpyrazol-2-ium; toluene; sulfate IUPAC Name: 1,2-dimethyl-4-pentoxy-3,5-diphenylpyrazol-2-ium; toluene; sulfate Traditional Name: 4-amoxy-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; toluene; sulfate Formula: C51H62N4O6S MolecularWeight: 859.12618

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CC1=CC=CC=C1.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CCCCCOC1=C(N([N+](=C1C2=CC=CC=C2)C)C)C3=CC=CC=C3.CC1=CC=CC=C1.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C22H27N2O.C7H8.H2O4S/c2*1-4-5-12-17-25-22-20(18-13-8-6-9-14-18)23(2)24(3)21(22)19-15-10-7-11-16-19;1-7-5-3-2-4-6-7;1-5(2,3)4/h2*6-11,13-16H,4-5,12,17H2,1-3H3;2-6H,1H3;(H2,1,2,3,4)/q2*+1;;/p-2