bis(oxidanylidene)technetium-99(1+); 13-[5-[[(1S,3S,4S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-4-yl]carbonylamino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate

Systemtic Name: bis(oxidanylidene)technetium-99(1+); 13-[5-[[(1S,3S,4S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-4-yl]carbonylamino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate Openeye Name: dioxotechnetium-99(1+); 13-[5-[[(1S,3S,4S,5R)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-4-carbonyl]amino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate CAS Name: dioxotechnetium-99(1+); 13-[5-[[[(1S,3S,4S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-4-yl]-oxomethyl]amino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate IUPAC Name: dioxotechnetium-99(1+); 13-[5-[[(1S,3S,4S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-4-carbonyl]amino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate Traditional Name: diketotechnetium-99(1+); 13-[5-[[(1S,3S,4S,5R)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-4-carbonyl]amino]pentyl]-1,4,8,11-tetrazacyclotetradec-4-en-5-olate Formula: C31H51N6O4Tc MolecularWeight: 670.680695

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2CC3CCC(C2C(=O)NCCCCCC4CNCCNCCC(=NCCNC4)[O-])N3C.O=[Tc+]=O

Isomeric SMILES

CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)NCCCCCC4CNCCNCCC(=NCCNC4)[O-])N3C.O=[99Tc+]=O

InChI

InChI=1S/C31H52N6O2.2O.Tc/c1-23-7-9-25(10-8-23)27-20-26-11-12-28(37(26)2)30(27)31(39)36-14-5-3-4-6-24-21-33-17-16-32-15-13-29(38)35-19-18-34-22-24;;;/h7-10,24,26-28,30,32-34H,3-6,11-22H2,1-2H3,(H,35,38)(H,36,39);;;/q;;;+1/p-1/t24?,26-,27+,28+,30-;;;/m0.../s1/i;;;1+1