1-(1-naphthalen-2-ylhept-2-ynyl)piperazine-1,4-diium; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 1-(1-naphthalen-2-ylhept-2-ynyl)piperazine-1,4-diium; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 1-[1-(2-naphthyl)hept-2-ynyl]piperazine-1,4-diium; 2,2,2-trifluoroacetate CAS Name: 1-[1-(2-naphthalenyl)hept-2-ynyl]piperazine-1,4-diium; 2,2,2-trifluoroacetate IUPAC Name: 1-(1-naphthalen-2-ylhept-2-ynyl)piperazine-1,4-diium; 2,2,2-trifluoroacetate Traditional Name: 1-[1-(2-naphthyl)hept-2-ynyl]piperazine-1,4-diium; 2,2,2-trifluoroacetate Formula: C25H28F6N2O4 MolecularWeight: 534.491239

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC#CC(C1=CC2=CC=CC=C2C=C1)[NH+]3CC[NH2+]CC3.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCCCC#CC(C1=CC2=CC=CC=C2C=C1)[NH+]3CC[NH2+]CC3.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C21H26N2.2C2HF3O2/c1-2-3-4-5-10-21(23-15-13-22-14-16-23)20-12-11-18-8-6-7-9-19(18)17-20;2*3-2(4,5)1(6)7/h6-9,11-12,17,21-22H,2-4,13-16H2,1H3;2*(H,6,7)