2-[2-(1H-pyrazol-4-yl)-2-quinazolin-4-yl-1-(triphenylmethyl)piperazin-1-ium-1-yl]benzoic acid

Systemtic Name: 2-[2-(1H-pyrazol-4-yl)-2-quinazolin-4-yl-1-(triphenylmethyl)piperazin-1-ium-1-yl]benzoic acid Openeye Name: 2-[2-(1H-pyrazol-4-yl)-2-quinazolin-4-yl-1-trityl-piperazin-1-ium-1-yl]benzoic acid CAS Name: 2-[2-(1H-pyrazol-4-yl)-2-(4-quinazolinyl)-1-(triphenylmethyl)-1-piperazin-1-iumyl]benzoic acid IUPAC Name: 2-[2-(1H-pyrazol-4-yl)-2-quinazolin-4-yl-1-tritylpiperazin-1-ium-1-yl]benzoic acid Traditional Name: 2-[2-(1H-pyrazol-4-yl)-2-quinazolin-4-yl-1-trityl-piperazin-1-ium-1-yl]benzoic acid Formula: C41H35N6O2+ MolecularWeight: 643.7556

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](C(CN1)(C2=CNN=C2)C3=NC=NC4=CC=CC=C43)(C5=CC=CC=C5C(=O)O)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

Isomeric SMILES

C1C[N+](C(CN1)(C2=CNN=C2)C3=NC=NC4=CC=CC=C43)(C5=CC=CC=C5C(=O)O)C(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

InChI

InChI=1S/C41H34N6O2/c48-39(49)35-21-11-13-23-37(35)47(41(30-14-4-1-5-15-30,31-16-6-2-7-17-31)32-18-8-3-9-19-32)25-24-42-28-40(47,33-26-45-46-27-33)38-34-20-10-12-22-36(34)43-29-44-38/h1-23,26-27,29,42H,24-25,28H2,(H-,45,46,48,49)/p+1