3-[3,8-bis(azanyl)-6-phenyl-phenanthridin-5-ium-5-yl]propyl-diethyl-methyl-azanium diiodide hydrate

Systemtic Name: 3-[3,8-bis(azanyl)-6-phenyl-phenanthridin-5-ium-5-yl]propyl-diethyl-methyl-azanium diiodide hydrate Openeye Name: 3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium diiodide hydrate CAS Name: 3-(3,8-diamino-6-phenyl-5-phenanthridin-5-iumyl)propyl-diethyl-methylammonium diiodide hydrate IUPAC Name: 3-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)propyl-diethyl-methylazanium diiodide hydrate Traditional Name: 3-(3,8-diamino-6-phenyl-phenanthridin-5-ium-5-yl)propyl-diethyl-methyl-ammonium diiodide hydrate Formula: C27H36I2N4O MolecularWeight: 686.40988

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.O.[I-].[I-]

Isomeric SMILES

CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.O.[I-].[I-]

InChI

InChI=1S/C27H33N4.2HI.H2O/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20;;;/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3;2*1H;1H2/q+1;;;/p-1