3-[4-[6-[1-(triphenylmethyl)pyrazol-1-ium-1-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid

Systemtic Name: 3-[4-[6-[1-(triphenylmethyl)pyrazol-1-ium-1-yl]quinazolin-4-yl]piperazin-1-yl]benzoic acid Openeye Name: 3-[4-[6-(1-tritylpyrazol-1-ium-1-yl)quinazolin-4-yl]piperazin-1-yl]benzoic acid CAS Name: 3-[4-[6-[1-(triphenylmethyl)-1-pyrazol-1-iumyl]-4-quinazolinyl]-1-piperazinyl]benzoic acid IUPAC Name: 3-[4-[6-(1-tritylpyrazol-1-ium-1-yl)quinazolin-4-yl]piperazin-1-yl]benzoic acid Traditional Name: 3-[4-[6-(1-tritylpyrazol-1-ium-1-yl)quinazolin-4-yl]piperazino]benzoic acid Formula: C41H35N6O2+ MolecularWeight: 643.7556

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC(=C2)C(=O)O)C3=NC=NC4=C3C=C(C=C4)[N+]5(C=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

Isomeric SMILES

C1CN(CCN1C2=CC=CC(=C2)C(=O)O)C3=NC=NC4=C3C=C(C=C4)[N+]5(C=CC=N5)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C41H34N6O2/c48-40(49)31-12-10-19-35(28-31)45-23-25-46(26-24-45)39-37-29-36(20-21-38(37)42-30-43-39)47(27-11-22-44-47)41(32-13-4-1-5-14-32,33-15-6-2-7-16-33)34-17-8-3-9-18-34/h1-22,27-30H,23-26H2/p+1