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

Systemtic Name: [6-(diethylamino)-9-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethyl-azanium Openeye Name: [9-[2-[2-[4-[2-(tert-butoxycarbonylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethylcarbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium CAS Name: [6-(diethylamino)-9-[2-[[2-[4-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]-oxomethyl]phenyl]-3-xanthenylidene]-diethylammonium IUPAC Name: [6-(diethylamino)-9-[2-[2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium Traditional Name: [9-[2-[2-[4-[2-(tert-butoxycarbonylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethylcarbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium Formula: C45H67N8O4+ MolecularWeight: 784.06468

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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)NCCN5CCNCCNCCN(CC5)CCNC(=O)OC(C)(C)C

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)NCCN5CCNCCNCCN(CC5)CCNC(=O)OC(C)(C)C

InChI

InChI=1S/C45H66N8O4/c1-8-52(9-2)34-16-18-38-40(32-34)56-41-33-35(53(10-3)11-4)17-19-39(41)42(38)36-14-12-13-15-37(36)43(54)48-24-28-50-26-22-46-20-21-47-23-27-51(31-30-50)29-25-49-44(55)57-45(5,6)7/h12-19,32-33,46-47H,8-11,20-31H2,1-7H3,(H-,48,49,54,55)/p+1