1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol diiodide

Systemtic Name: 1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol diiodide Openeye Name: 1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol diiodide CAS Name: 1,3-diphenyl-2-[(1,4,4-trimethyl-1-piperazine-1,4-diiumyl)methyl]-3-heptanol diiodide IUPAC Name: 1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol diiodide Traditional Name: 1,3-diphenyl-2-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]heptan-3-ol diiodide Formula: C54H84I2N4O2+2 MolecularWeight: 1075.0793

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)C[N+]3(CC[N+](CC3)(C)C)C)O.CCCCC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)C[N+]3(CC[N+](CC3)(C)C)C)O.[I-].[I-]

Isomeric SMILES

CCCCC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)C[N+]3(CC[N+](CC3)(C)C)C)O.CCCCC(C1=CC=CC=C1)(C(CC2=CC=CC=C2)C[N+]3(CC[N+](CC3)(C)C)C)O.[I-].[I-]

InChI

InChI=1S/2C27H42N2O.2HI/c2*1-5-6-17-27(30,25-15-11-8-12-16-25)26(22-24-13-9-7-10-14-24)23-29(4)20-18-28(2,3)19-21-29;;/h2*7-16,26,30H,5-6,17-23H2,1-4H3;2*1H/q2*+2;;/p-2