[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide

C107H76Br2N4O10S2 — CID 157242792

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(C)=O.O=C(CBr)c1ccc(O)cc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1ccc(O)cc1.O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1csc2ccccc12.[Br-]
InChIInChI=1S/C31H30N2O4S.C23H24N2O2S.C22H2.C19H4.C8H7BrO2.C4H8O2.BrH/c34-24-12-10-21(11-13-24)27(35)18-33-16-14-22(15-17-33)28(19-33)37-31(36)30(32-23-6-2-1-3-7-23)26-20-38-29-9-5-4-8-25(26)29;26-23(27-20-14-25-12-10-16(20)11-13-25)22(24-17-6-2-1-3-7-17)19-15-28-21-9-5-4-8-18(19)21;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;9-5-8(11)6-1-3-7(10)4-2-6;1-3-6-4(2)5;/h1-13,20,22,28,30,32H,14-19H2;1-9,15-16,20,22,24H,10-14H2;1-2H;1H,2H3;1-4,10H,5H2;3H2,1-2H3;1H/t22?,28-,30?,33?;20-,22?;;;;;/m00...../s1
InChIKeyLYMKQTZTPJBXAA-KWKBDJMGSA-N
MW1801.74 g/mol
LogP10.98
Rot. Bonds16

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide (PubChem CID 157242792) has the molecular formula C107H76Br2N4O10S2 and a molecular weight of 1801.74 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide
PubChem CID157242792
Molecular FormulaC107H76Br2N4O10S2
Molecular Weight1801.74 g/mol
Exact Mass1798.34
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(C)=O.O=C(CBr)c1ccc(O)cc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1ccc(O)cc1.O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1csc2ccccc12.[Br-]
InChIInChI=1S/C31H30N2O4S.C23H24N2O2S.C22H2.C19H4.C8H7BrO2.C4H8O2.BrH/c34-24-12-10-21(11-13-24)27(35)18-33-16-14-22(15-17-33)28(19-33)37-31(36)30(32-23-6-2-1-3-7-23)26-20-38-29-9-5-4-8-25(26)29;26-23(27-20-14-25-12-10-16(20)11-13-25)22(24-17-6-2-1-3-7-17)19-15-28-21-9-5-4-8-18(19)21;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;9-5-8(11)6-1-3-7(10)4-2-6;1-3-6-4(2)5;/h1-13,20,22,28,30,32H,14-19H2;1-9,15-16,20,22,24H,10-14H2;1-2H;1H,2H3;1-4,10H,5H2;3H2,1-2H3;1H/t22?,28-,30?,33?;20-,22?;;;;;/m00...../s1
InChIKeyLYMKQTZTPJBXAA-KWKBDJMGSA-N
XLogP10.98
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.74
LogP ≤ 510.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide (CID 157242792) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCOC(C)=O.O=C(CBr)c1ccc(O)cc1.O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1csc3ccccc13)C2)c1ccc(O)cc1.O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1csc2ccccc12.[Br-].
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide?
The InChIKey is LYMKQTZTPJBXAA-KWKBDJMGSA-N. The full InChI is InChI=1S/C31H30N2O4S.C23H24N2O2S.C22H2.C19H4.C8H7BrO2.C4H8O2.BrH/c34-24-12-10-21(11-13-24)27(35)18-33-16-14-22(15-17-33)28(19-33)37-31(36)30(32-23-6-2-1-3-7-23)26-20-38-29-9-5-4-8-25(26)29;26-23(27-20-14-25-12-10-16(20)11-13-25)22(24-17-6-2-1-3-7-17)19-15-28-21-9-5-4-8-18(19)21;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;9-5-8(11)6-1-3-7(10)4-2-6;1-3-6-4(2)5;/h1-13,20,22,28,30,32H,14-19H2;1-9,15-16,20,22,24H,10-14H2;1-2H;1H,2H3;1-4,10H,5H2;3H2,1-2H3;1H/t22?,28-,30?,33?;20-,22?;;;;;/m00...../s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide has a molecular weight of 1801.74 g/mol, XLogP of 10.98, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide is sourced from PubChem (CID 157242792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).