acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne

C262H118BrClI25N7O13 — CID 161313378

IUPACacetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
SMILESC.C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CC#N.CC(=O)Cl.CC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.CC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.CCO.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C93H4.C92H6.C25H28N2O4.C17H22N2O3.C15H20N2O2.C8H7BrO.C4H5NO.C2H3ClO.C2H6O.4CH4.I25/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-18(28)26-24(21-10-6-3-7-11-21)25(30)31-23-17-27(14-12-20(23)13-15-27)16-22(29)19-8-4-2-5-9-19;1-12(20)18-16(14-5-3-2-4-6-14)17(21)22-15-11-19-9-7-13(15)8-10-19;16-14(12-4-2-1-3-5-12)15(18)19-13-10-17-8-6-11(13)7-9-17;9-6-8(10)7-4-2-1-3-5-7;1-4(6)2-3-5;1-2(3)4;1-2-3;;;;;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3/h1H,2H3;1-2H3;2-11,20,23-24H,12-17H2,1H3;2-6,13,15-16H,7-11H2,1H3,(H,18,20);1-5,11,13-14H,6-10,16H2;1-5H,6H2;2H2,1H3;1H3;3H,2H2,1H3;4*1H4;/q;;;;;;;;;;;;;-1/p+1/t;;20?,23-,24?,27?;15-,16?;13-,14?;;;;;;;;;/m..000........./s1
InChIKeyIRVYOJJJJIGLQG-KBHGEXNXSA-O
MW6859.82 g/mol
LogP32.02
Rot. Bonds28

About acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne

acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne (PubChem CID 161313378) has the molecular formula C262H118BrClI25N7O13 and a molecular weight of 6859.82 g/mol. Its IUPAC name is acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne.

Molecular Properties

Compound Nameacetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
PubChem CID161313378
Molecular FormulaC262H118BrClI25N7O13
Molecular Weight6859.82 g/mol
Exact Mass6855.38
IUPAC Nameacetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne
SMILESC.C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CC#N.CC(=O)Cl.CC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.CC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.CCO.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(CBr)c1ccccc1
InChIInChI=1S/C93H4.C92H6.C25H28N2O4.C17H22N2O3.C15H20N2O2.C8H7BrO.C4H5NO.C2H3ClO.C2H6O.4CH4.I25/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-18(28)26-24(21-10-6-3-7-11-21)25(30)31-23-17-27(14-12-20(23)13-15-27)16-22(29)19-8-4-2-5-9-19;1-12(20)18-16(14-5-3-2-4-6-14)17(21)22-15-11-19-9-7-13(15)8-10-19;16-14(12-4-2-1-3-5-12)15(18)19-13-10-17-8-6-11(13)7-9-17;9-6-8(10)7-4-2-1-3-5-7;1-4(6)2-3-5;1-2(3)4;1-2-3;;;;;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3/h1H,2H3;1-2H3;2-11,20,23-24H,12-17H2,1H3;2-6,13,15-16H,7-11H2,1H3,(H,18,20);1-5,11,13-14H,6-10,16H2;1-5H,6H2;2H2,1H3;1H3;3H,2H2,1H3;4*1H4;/q;;;;;;;;;;;;;-1/p+1/t;;20?,23-,24?,27?;15-,16?;13-,14?;;;;;;;;;/m..000........./s1
InChIKeyIRVYOJJJJIGLQG-KBHGEXNXSA-O
XLogP32.02
TPSA281.90 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms309
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006859.82
LogP ≤ 532.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne with MolForge

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Related Compounds

2-amino-2-(2-fluorophenyl)acetic acid;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55-octacosayne;hexapentaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54-heptacosayne;oxolane;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;bromide
CID 160765415
acetonitrile;(3R)-1-azabicyclo[2.2.2]octan-3-ol;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-2-piperidin-1-ylacetate;bis[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;2-chloro-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl acetate;2-(4-fluorophenyl)-2-piperidin-1-ylacetic acid;methyl 2-bromo-2-(4-fluorophenyl)acetate;methyl 2-(4-fluorophenyl)-2-piperidin-1-ylacetate;nonanonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97-nonatetracontayne;octanonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97-nonatetracontayne;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-2-piperidin-1-ylacetate;piperidine;chloride;dihydrochloride
CID 159987526
[(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
[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide
CID 157083663
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
(3R)-1-azabicyclo[2.2.2]octan-3-ol;2-bromo-2-phenylacetic acid;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;methane;2-(2-methoxycarbonylanilino)-2-phenylacetic acid;methyl 2-aminobenzoate;methyl 2-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate;oxolane;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne
CID 157352920
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 86665825
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-benzamido-2-(4-chlorophenyl)acetate
CID 123527378
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne?
The IUPAC name of acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne (CID 161313378) is acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne.
What is the SMILES notation for acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne?
The canonical SMILES for acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne is C.C.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(=O)CC#N.CC(=O)Cl.CC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.CC(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.CCO.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.O=C(CBr)c1ccccc1.
What is the InChIKey of acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne?
The InChIKey is IRVYOJJJJIGLQG-KBHGEXNXSA-O. The full InChI is InChI=1S/C93H4.C92H6.C25H28N2O4.C17H22N2O3.C15H20N2O2.C8H7BrO.C4H5NO.C2H3ClO.C2H6O.4CH4.I25/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-18(28)26-24(21-10-6-3-7-11-21)25(30)31-23-17-27(14-12-20(23)13-15-27)16-22(29)19-8-4-2-5-9-19;1-12(20)18-16(14-5-3-2-4-6-14)17(21)22-15-11-19-9-7-13(15)8-10-19;16-14(12-4-2-1-3-5-12)15(18)19-13-10-17-8-6-11(13)7-9-17;9-6-8(10)7-4-2-1-3-5-7;1-4(6)2-3-5;1-2(3)4;1-2-3;;;;;1-14-16(4)18(6)20(8)22(10)24(12)25(13)23(11)21(9)19(7)17(5)15(2)3/h1H,2H3;1-2H3;2-11,20,23-24H,12-17H2,1H3;2-6,13,15-16H,7-11H2,1H3,(H,18,20);1-5,11,13-14H,6-10,16H2;1-5H,6H2;2H2,1H3;1H3;3H,2H2,1H3;4*1H4;/q;;;;;;;;;;;;;-1/p+1/t;;20?,23-,24?,27?;15-,16?;13-,14?;;;;;;;;;/m..000........./s1.
What are the key properties of acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne?
acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne has a molecular weight of 6859.82 g/mol, XLogP of 32.02, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-phenylacetate;2-bromo-1-phenylethanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;dononaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-pentatetracontayne;ethanol;methane;3-oxobutanenitrile;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-acetamido-2-phenylacetate;trinonaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91-hexatetracontayne is sourced from PubChem (CID 161313378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).