1-octyl-4-[1-(triphenylmethyl)pyridin-1-ium-4-yl]piperazine chloride hydrate

Systemtic Name: 1-octyl-4-[1-(triphenylmethyl)pyridin-1-ium-4-yl]piperazine chloride hydrate Openeye Name: 1-octyl-4-(1-tritylpyridin-1-ium-4-yl)piperazine chloride hydrate CAS Name: 1-octyl-4-[1-(triphenylmethyl)-4-pyridin-1-iumyl]piperazine chloride hydrate IUPAC Name: 1-octyl-4-(1-tritylpyridin-1-ium-4-yl)piperazine chloride hydrate Traditional Name: 1-octyl-4-(1-tritylpyridin-1-ium-4-yl)piperazine chloride hydrate Formula: C36H46ClN3O MolecularWeight: 572.22294

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1CCN(CC1)C2=CC=[N+](C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.O.[Cl-]

Isomeric SMILES

CCCCCCCCN1CCN(CC1)C2=CC=[N+](C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.O.[Cl-]

InChI

InChI=1S/C36H44N3.ClH.H2O/c1-2-3-4-5-6-16-25-37-28-30-38(31-29-37)35-23-26-39(27-24-35)36(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34;;/h7-15,17-24,26-27H,2-6,16,25,28-31H2,1H3;1H;1H2/q+1;;/p-1