Structural Complex
Chemical ID: A1IRM
IUPAC Name: [(3~{a}~{R},8~{a}~{R})-6,6-bis(oxidanylidene)-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepin-2-yl]-chloranyl-gold
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S1(=O)NC[C@@H]2[C@@H](CN1)N(c1ccccc1)CN2c1ccccc1
InChI: InChI=1S/C17H20N4O2S/c22-24(23)18-11-16-17(12-19-24)21(15-9-5-2-6-10-15)13-20(16)14-7-3-1-4-8-14/h1-10,16-19H,11-13H2/t16-,17-/m1/s1
InChI Key: AGFLKBLVMGVSRH-IAGOWNOFSA-N
Physiochemical Descriptor:
Formula: C23 H31 Au Cl N4 O2 S
Molecular weight: 660.002
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(3~{a}~{R},8~{a}~{R})-6,6-bis(oxidanylidene)-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydro-2~{H}-imidazo[4,5-d][1,2,7]thiadiazepin-2-yl]-chloranyl-gold
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H31N4O2S.Au.ClH/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26;;/h7-10,13,20-21,24-25H,11-12H2,1-6H3;;1H/q;+1;/p-1/t20-,21-;;/m1../s1
InChIKey InChI 1.06 KNITWQRAMQRESA-OXIQQVKJSA-M
SMILES_CANONICAL CACTVS 3.385 Cc1cc(C)c(N2[C@@H]3CN[S](=O)(=O)NC[C@H]3N(C2[Au]Cl)c4c(C)cc(C)cc4C)c(C)c1
SMILES CACTVS 3.385 Cc1cc(C)c(N2[CH]3CN[S](=O)(=O)NC[CH]3N(C2[Au]Cl)c4c(C)cc(C)cc4C)c(C)c1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N(C2[Au]Cl)c4c(cc(cc4C)C)C)C
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(c(c1)C)N2C3CNS(=O)(=O)NCC3N(C2[Au]Cl)c4c(cc(cc4C)C)C)C
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