N-[[3,5-bis[(4,5-dihydro-1H-imidazol-3-ium-2-ylamino)methyl]-2,4,6-triethyl-phenyl]methyl]-1,10-phenanthroline-2-carboxamide diethanoate

Systemtic Name: N-[[3,5-bis[(4,5-dihydro-1H-imidazol-3-ium-2-ylamino)methyl]-2,4,6-triethyl-phenyl]methyl]-1,10-phenanthroline-2-carboxamide diethanoate Openeye Name: N-[[3,5-bis[(4,5-dihydro-1H-imidazol-3-ium-2-ylamino)methyl]-2,4,6-triethyl-phenyl]methyl]-1,10-phenanthroline-2-carboxamide diacetate CAS Name: N-[[3,5-bis[(4,5-dihydro-1H-imidazol-3-ium-2-ylamino)methyl]-2,4,6-triethylphenyl]methyl]-1,10-phenanthroline-2-carboxamide diacetate IUPAC Name: N-[[3,5-bis[(4,5-dihydro-1H-imidazol-3-ium-2-ylamino)methyl]-2,4,6-triethylphenyl]methyl]-1,10-phenanthroline-2-carboxamide diacetate Traditional Name: N-[2,4,6-triethyl-3,5-bis[(2-imidazolin-1-ium-2-ylamino)methyl]benzyl]-1,10-phenanthroline-2-carboxamide diacetate Formula: C38H49N9O5 MolecularWeight: 711.85296

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C(C(=C1CNC2=[NH+]CCN2)CC)CNC(=O)C3=NC4=C(C=CC5=C4N=CC=C5)C=C3)CC)CNC6=[NH+]CCN6.CC(=O)[O-].CC(=O)[O-]

Isomeric SMILES

CCC1=C(C(=C(C(=C1CNC2=[NH+]CCN2)CC)CNC(=O)C3=NC4=C(C=CC5=C4N=CC=C5)C=C3)CC)CNC6=[NH+]CCN6.CC(=O)[O-].CC(=O)[O-]

InChI

InChI=1S/C34H41N9O.2C2H4O2/c1-4-23-26(18-40-32(44)29-12-11-22-10-9-21-8-7-13-35-30(21)31(22)43-29)24(5-2)28(20-42-34-38-16-17-39-34)25(6-3)27(23)19-41-33-36-14-15-37-33;2*1-2(3)4/h7-13H,4-6,14-20H2,1-3H3,(H,40,44)(H2,36,37,41)(H2,38,39,42);2*1H3,(H,3,4)