[6-(diethylamino)-9-[2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethyl-azanium chloride

Systemtic Name: [6-(diethylamino)-9-[2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethyl-azanium chloride Openeye Name: [6-(diethylamino)-9-[2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethyl-ammonium chloride CAS Name: [6-(diethylamino)-9-[2-[oxo-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylamino]methyl]phenyl]-3-xanthenylidene]-diethylammonium chloride IUPAC Name: [6-(diethylamino)-9-[2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium chloride Traditional Name: [6-(diethylamino)-9-[2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethyl-ammonium chloride Formula: C38H54ClN7O2 MolecularWeight: 676.33406

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)NCCN5CCNCCNCCNCC5.[Cl-]

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)NCCN5CCNCCNCCNCC5.[Cl-]

InChI

InChI=1S/C38H53N7O2.ClH/c1-5-44(6-2)29-13-15-33-35(27-29)47-36-28-30(45(7-3)8-4)14-16-34(36)37(33)31-11-9-10-12-32(31)38(46)42-23-26-43-24-21-40-19-17-39-18-20-41-22-25-43;/h9-16,27-28,39-41H,5-8,17-26H2,1-4H3;1H