2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-propanoyl-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfanidylethyl)amino]-N-(2-sulfanidylethyl)ethanimidate; oxidanylidenetechnetium-99(3+)

Systemtic Name: 2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-propanoyl-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfanidylethyl)amino]-N-(2-sulfanidylethyl)ethanimidate; oxidanylidenetechnetium-99(3+) Openeye Name: 2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-propanoyl-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfidoethyl)amino]-N-(2-sulfidoethyl)ethanimidate; oxotechnetium-99(3+) CAS Name: 2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-(1-oxopropyl)-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfidoethyl)amino]-N-(2-sulfidoethyl)ethanimidate; oxotechnetium-99(3+) IUPAC Name: 2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-propanoyl-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfidoethyl)amino]-N-(2-sulfidoethyl)ethanimidate; oxotechnetium-99(3+) Traditional Name: 2-[3-[(1S,5R)-3-(3,4-dichlorophenyl)-4-propionyl-8-azabicyclo[3.2.1]oct-3-en-8-yl]propyl-(2-sulfidoethyl)amino]-N-(2-sulfidoethyl)acetimidate; ketotechnetium-99(3+) Formula: C25H32Cl2N3O3S2Tc MolecularWeight: 656.482135

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=C(CC2CCC1N2CCCN(CC[S-])CC(=NCC[S-])[O-])C3=CC(=C(C=C3)Cl)Cl.O=[Tc+3]

Isomeric SMILES

CCC(=O)C1=C(C[C@@H]2CC[C@H]1N2CCCN(CC[S-])CC(=NCC[S-])[O-])C3=CC(=C(C=C3)Cl)Cl.O=[99Tc+3]

InChI

InChI=1S/C25H35Cl2N3O2S2.O.Tc/c1-2-23(31)25-19(17-4-6-20(26)21(27)14-17)15-18-5-7-22(25)30(18)10-3-9-29(11-13-34)16-24(32)28-8-12-33;;/h4,6,14,18,22,33-34H,2-3,5,7-13,15-16H2,1H3,(H,28,32);;/q;;+3/p-3/t18-,22+;;/m0../s1/i;;1+1