Structural Complex
Chemical ID: WB9
IUPAC Name: 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(C[N+]2(CCOCC[C@@H]3CC[C@H]4C[C@@H]3C4)CCOCC2)cc1
InChI: InChI=1S/C22H34NO2/c1-2-4-19(5-3-1)18-23(10-14-25-15-11-23)9-13-24-12-8-21-7-6-20-16-22(21)17-20/h1-5,20-22H,6-18H2/q+1/t20-,21-,22+/m0/s1
InChI Key: UUZFMGVUZRNIET-FDFHNCONSA-N
Physiochemical Descriptor:
Formula: C26 H41 Br N O4
Molecular weight: 511.512
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 14
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-4-[2-[2-[(1~{R},2~{S},5~{R})-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethoxy]ethyl]morpholin-4-ium
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1/t19-,21+,22+/m0/s1
InChIKey InChI 1.06 DDHUTBKXLWCZCO-KSEOMHKRSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC
SMILES CACTVS 3.385 COc1cc(Br)c(C[N+]2(CCOCC[CH]3CC[CH]4C[CH]3C4(C)C)CCOCC2)cc1OC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1([C@@H]2CC[C@H]([C@H]1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)Cc4cc(c(cc4Br)OC)OC)C
Chemical Database Mapping
Database Reference ID
PubChem 73416164
ZINC ZINC000095889835
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