1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium sulfate

Systemtic Name: 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium sulfate Openeye Name: 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)vinyl]indol-1-ium sulfate CAS Name: 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium sulfate IUPAC Name: 1,3,3-trimethyl-2-[(E)-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethenyl]indol-1-ium sulfate Traditional Name: 1,3,3-trimethyl-2-[(E)-2-(3-phenyl-2-pyrazolin-1-yl)vinyl]indol-1-ium sulfate Formula: C44H48N6O4S MolecularWeight: 756.95472

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC=CC=C2[N+](=C1C=CN3CCC(=N3)C4=CC=CC=C4)C)C.CC1(C2=CC=CC=C2[N+](=C1C=CN3CCC(=N3)C4=CC=CC=C4)C)C.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC1(C(=[N+](C2=CC=CC=C12)C)/C=C/N3N=C(CC3)C4=CC=CC=C4)C.CC1(C(=[N+](C2=CC=CC=C12)C)/C=C/N3N=C(CC3)C4=CC=CC=C4)C.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C22H24N3.H2O4S/c2*1-22(2)18-11-7-8-12-20(18)24(3)21(22)14-16-25-15-13-19(23-25)17-9-5-4-6-10-17;1-5(2,3)4/h2*4-12,14,16H,13,15H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2