N9-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-N2-(phenylmethyl)-9H-xanthene-2,9-dicarboxamide iodide

Systemtic Name: N9-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-N2-(phenylmethyl)-9H-xanthene-2,9-dicarboxamide iodide Openeye Name: N2-benzyl-N9-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide iodide CAS Name: N9-[1-(cyclooctylmethyl)-1-methyl-4-piperidin-1-iumyl]-N2-(phenylmethyl)-9H-xanthene-2,9-dicarboxamide iodide IUPAC Name: 2-N-benzyl-9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide iodide Traditional Name: N-benzyl-N'-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-9H-xanthene-2,9-dicarboxamide iodide Formula: C37H46IN3O3 MolecularWeight: 707.68391

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=C2C=C(C=C4)C(=O)NCC5=CC=CC=C5)CC6CCCCCCC6.[I-]

Isomeric SMILES

C[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=C2C=C(C=C4)C(=O)NCC5=CC=CC=C5)CC6CCCCCCC6.[I-]

InChI

InChI=1S/C37H45N3O3.HI/c1-40(26-28-14-6-3-2-4-7-15-28)22-20-30(21-23-40)39-37(42)35-31-16-10-11-17-33(31)43-34-19-18-29(24-32(34)35)36(41)38-25-27-12-8-5-9-13-27;/h5,8-13,16-19,24,28,30,35H,2-4,6-7,14-15,20-23,25-26H2,1H3,(H-,38,39,41,42);1H