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

Systemtic Name: N9-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-N2-phenethyl-9H-xanthene-2,9-dicarboxamide iodide Openeye Name: N9-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-N2-phenethyl-9H-xanthene-2,9-dicarboxamide iodide CAS Name: N9-[1-(cyclooctylmethyl)-1-methyl-4-piperidin-1-iumyl]-N2-phenethyl-9H-xanthene-2,9-dicarboxamide iodide IUPAC Name: 9-N-[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]-2-N-phenethyl-9H-xanthene-2,9-dicarboxamide iodide Traditional Name: N'-[1-(cyclooctylmethyl)-1-methyl-piperidin-1-ium-4-yl]-N-phenethyl-9H-xanthene-2,9-dicarboxamide iodide Formula: C38H48IN3O3 MolecularWeight: 721.71049

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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)NCCC5=CC=CC=C5)CC6CCCCCCC6.[I-]

Isomeric SMILES

C[N+]1(CCC(CC1)NC(=O)C2C3=CC=CC=C3OC4=C2C=C(C=C4)C(=O)NCCC5=CC=CC=C5)CC6CCCCCCC6.[I-]

InChI

InChI=1S/C38H47N3O3.HI/c1-41(27-29-14-6-3-2-4-7-15-29)24-21-31(22-25-41)40-38(43)36-32-16-10-11-17-34(32)44-35-19-18-30(26-33(35)36)37(42)39-23-20-28-12-8-5-9-13-28;/h5,8-13,16-19,26,29,31,36H,2-4,6-7,14-15,20-25,27H2,1H3,(H-,39,40,42,43);1H