1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium

C207H268Br43N25O54S+16 — CID 163945084

IUPAC1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium
SMILESCC(=O)C(C)(Br)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(Br)(Br)C(=O)OCC[NH+]1C=NCC1.CC(Br)(Br)C(=O)OCC[NH+]1CCCC1.CC(Br)C(=O)OCCCC1Nc2ccccc2[NH2+]1.CC(Br)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(Br)c2ccccc2)[NH+]=CC1.C[n+]1[nH]ccc1COC(=O)C(Br)c1ccccc1.O=C(CBr)CCC[NH+](CCOC(=O)CBr)CCOC(=O)CBr.O=C(OCC1=NC=C[NH2+]1)C(Br)c1ccccc1.O=C(OCC1=Nc2ccccc2[NH2+]1)C(Br)(Br)Br.O=C(OCCCC[NH+]1CCOCC1)C(Br)Br.O=C(OCCCc1[nH]c2ccccc2[nH+]1)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)(Br)Br)CCOC(=O)C(Br)(Br)Br)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)Br)CCOC(=O)C(Br)Br)C(Br)Br.O=C(OCCc1cc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCc1[nH]c2ccccc2[nH+]1)C(Br)Br
InChIInChI=1S/C14H14BrNO2.C13H20Br3NO5.C13H17BrN2O2.C13H13BrN2O2.C13H14BrNO2.C12H12Br9NO6.C12H15Br6NO6.C12H11Br3N2O2.C12H10Br3NO2.C12H11BrN2O2.C12H20BrNO3.C11H18BrNO5S.C11H18BrNO4.C10H7Br3N2O2.C10H8Br2N2O2.C10H17Br2NO3.C9H15Br2NO2.C8H12Br2N2O2/c1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;14-8-11(18)2-1-3-17(4-6-21-12(19)9-15)5-7-22-13(20)10-16;1-9(14)13(17)18-8-4-7-12-15-10-5-2-3-6-11(10)16-12;1-16-11(7-8-15-16)9-18-13(17)12(14)10-5-3-2-4-6-10;1-9(14)13(16)17-7-6-11-8-10-4-2-3-5-12(10)15-11;13-10(14,15)7(23)26-4-1-22(2-5-27-8(24)11(16,17)18)3-6-28-9(25)12(19,20)21;13-7(14)10(20)23-4-1-19(2-5-24-11(21)8(15)16)3-6-25-12(22)9(17)18;13-12(14,15)11(18)19-7-3-6-10-16-8-4-1-2-5-9(8)17-10;13-12(14,15)11(17)18-6-5-9-7-8-3-1-2-4-10(8)16-9;13-11(9-4-2-1-3-5-9)12(16)17-8-10-14-6-7-15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13;11-10(12,13)9(16)17-5-8-14-6-3-1-2-4-7(6)15-8;11-9(12)10(15)16-5-8-13-6-3-1-2-4-7(6)14-8;11-9(12)10(14)16-6-2-1-3-13-4-7-15-8-5-13;1-9(10,11)8(13)14-7-6-12-4-2-3-5-12;1-8(9,10)7(13)14-5-4-12-3-2-11-6-12/h2-6,8,13H,7,9H2,1H3;1-10H2;2-3,5-6,9,12,15-16H,4,7-8H2,1H3;2-8,12H,9H2,1H3;2-5,8-9,15H,6-7H2,1H3;1-6H2;7-9H,1-6H2;1-2,4-5H,3,6-7H2,(H,16,17);1-4,7,16H,5-6H2;1-7,11H,8H2,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3;1-4H,5H2,(H,14,15);1-4,9H,5H2,(H,13,14);9H,1-8H2;2-7H2,1H3;6H,2-5H2,1H3/p+16
InChIKeyRUJQWEYPZUFTNG-UHFFFAOYSA-A
MW7438.48 g/mol
LogP26.73
Rot. Bonds96

About 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium

1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium (PubChem CID 163945084) has the molecular formula C207H268Br43N25O54S+16 and a molecular weight of 7438.48 g/mol. Its IUPAC name is 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium.

Molecular Properties

Compound Name1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium
PubChem CID163945084
Molecular FormulaC207H268Br43N25O54S+16
Molecular Weight7438.48 g/mol
Exact Mass7393.35
IUPAC Name1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium
SMILESCC(=O)C(C)(Br)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(Br)(Br)C(=O)OCC[NH+]1C=NCC1.CC(Br)(Br)C(=O)OCC[NH+]1CCCC1.CC(Br)C(=O)OCCCC1Nc2ccccc2[NH2+]1.CC(Br)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(Br)c2ccccc2)[NH+]=CC1.C[n+]1[nH]ccc1COC(=O)C(Br)c1ccccc1.O=C(CBr)CCC[NH+](CCOC(=O)CBr)CCOC(=O)CBr.O=C(OCC1=NC=C[NH2+]1)C(Br)c1ccccc1.O=C(OCC1=Nc2ccccc2[NH2+]1)C(Br)(Br)Br.O=C(OCCCC[NH+]1CCOCC1)C(Br)Br.O=C(OCCCc1[nH]c2ccccc2[nH+]1)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)(Br)Br)CCOC(=O)C(Br)(Br)Br)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)Br)CCOC(=O)C(Br)Br)C(Br)Br.O=C(OCCc1cc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCc1[nH]c2ccccc2[nH+]1)C(Br)Br
InChIInChI=1S/C14H14BrNO2.C13H20Br3NO5.C13H17BrN2O2.C13H13BrN2O2.C13H14BrNO2.C12H12Br9NO6.C12H15Br6NO6.C12H11Br3N2O2.C12H10Br3NO2.C12H11BrN2O2.C12H20BrNO3.C11H18BrNO5S.C11H18BrNO4.C10H7Br3N2O2.C10H8Br2N2O2.C10H17Br2NO3.C9H15Br2NO2.C8H12Br2N2O2/c1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;14-8-11(18)2-1-3-17(4-6-21-12(19)9-15)5-7-22-13(20)10-16;1-9(14)13(17)18-8-4-7-12-15-10-5-2-3-6-11(10)16-12;1-16-11(7-8-15-16)9-18-13(17)12(14)10-5-3-2-4-6-10;1-9(14)13(16)17-7-6-11-8-10-4-2-3-5-12(10)15-11;13-10(14,15)7(23)26-4-1-22(2-5-27-8(24)11(16,17)18)3-6-28-9(25)12(19,20)21;13-7(14)10(20)23-4-1-19(2-5-24-11(21)8(15)16)3-6-25-12(22)9(17)18;13-12(14,15)11(18)19-7-3-6-10-16-8-4-1-2-5-9(8)17-10;13-12(14,15)11(17)18-6-5-9-7-8-3-1-2-4-10(8)16-9;13-11(9-4-2-1-3-5-9)12(16)17-8-10-14-6-7-15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13;11-10(12,13)9(16)17-5-8-14-6-3-1-2-4-7(6)15-8;11-9(12)10(15)16-5-8-13-6-3-1-2-4-7(6)14-8;11-9(12)10(14)16-6-2-1-3-13-4-7-15-8-5-13;1-9(10,11)8(13)14-7-6-12-4-2-3-5-12;1-8(9,10)7(13)14-5-4-12-3-2-11-6-12/h2-6,8,13H,7,9H2,1H3;1-10H2;2-3,5-6,9,12,15-16H,4,7-8H2,1H3;2-8,12H,9H2,1H3;2-5,8-9,15H,6-7H2,1H3;1-6H2;7-9H,1-6H2;1-2,4-5H,3,6-7H2,(H,16,17);1-4,7,16H,5-6H2;1-7,11H,8H2,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3;1-4H,5H2,(H,14,15);1-4,9H,5H2,(H,13,14);9H,1-8H2;2-7H2,1H3;6H,2-5H2,1H3/p+16
InChIKeyRUJQWEYPZUFTNG-UHFFFAOYSA-A
XLogP26.73
TPSA989.76 Ų
H-Bond Donors19
H-Bond Acceptors58
Rotatable Bonds96
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007438.48
LogP ≤ 526.73
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1058

Analyze 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium with MolForge

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What is the IUPAC name of 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium?
The IUPAC name of 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium (CID 163945084) is 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium.
What is the SMILES notation for 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium?
The canonical SMILES for 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium is CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCCCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCOCC1.CC(=O)C(C)(Br)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.CC(Br)(Br)C(=O)OCC[NH+]1C=NCC1.CC(Br)(Br)C(=O)OCC[NH+]1CCCC1.CC(Br)C(=O)OCCCC1Nc2ccccc2[NH2+]1.CC(Br)C(=O)OCCc1cc2ccccc2[nH]1.CC1=C(COC(=O)C(Br)c2ccccc2)[NH+]=CC1.C[n+]1[nH]ccc1COC(=O)C(Br)c1ccccc1.O=C(CBr)CCC[NH+](CCOC(=O)CBr)CCOC(=O)CBr.O=C(OCC1=NC=C[NH2+]1)C(Br)c1ccccc1.O=C(OCC1=Nc2ccccc2[NH2+]1)C(Br)(Br)Br.O=C(OCCCC[NH+]1CCOCC1)C(Br)Br.O=C(OCCCc1[nH]c2ccccc2[nH+]1)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)(Br)Br)CCOC(=O)C(Br)(Br)Br)C(Br)(Br)Br.O=C(OCC[NH+](CCOC(=O)C(Br)Br)CCOC(=O)C(Br)Br)C(Br)Br.O=C(OCCc1cc2ccccc2[nH]1)C(Br)(Br)Br.O=C(OCc1[nH]c2ccccc2[nH+]1)C(Br)Br.
What is the InChIKey of 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium?
The InChIKey is RUJQWEYPZUFTNG-UHFFFAOYSA-A. The full InChI is InChI=1S/C14H14BrNO2.C13H20Br3NO5.C13H17BrN2O2.C13H13BrN2O2.C13H14BrNO2.C12H12Br9NO6.C12H15Br6NO6.C12H11Br3N2O2.C12H10Br3NO2.C12H11BrN2O2.C12H20BrNO3.C11H18BrNO5S.C11H18BrNO4.C10H7Br3N2O2.C10H8Br2N2O2.C10H17Br2NO3.C9H15Br2NO2.C8H12Br2N2O2/c1-10-7-8-16-12(10)9-18-14(17)13(15)11-5-3-2-4-6-11;14-8-11(18)2-1-3-17(4-6-21-12(19)9-15)5-7-22-13(20)10-16;1-9(14)13(17)18-8-4-7-12-15-10-5-2-3-6-11(10)16-12;1-16-11(7-8-15-16)9-18-13(17)12(14)10-5-3-2-4-6-10;1-9(14)13(16)17-7-6-11-8-10-4-2-3-5-12(10)15-11;13-10(14,15)7(23)26-4-1-22(2-5-27-8(24)11(16,17)18)3-6-28-9(25)12(19,20)21;13-7(14)10(20)23-4-1-19(2-5-24-11(21)8(15)16)3-6-25-12(22)9(17)18;13-12(14,15)11(18)19-7-3-6-10-16-8-4-1-2-5-9(8)17-10;13-12(14,15)11(17)18-6-5-9-7-8-3-1-2-4-10(8)16-9;13-11(9-4-2-1-3-5-9)12(16)17-8-10-14-6-7-15-10;1-10(15)12(2,13)11(16)17-9-8-14-6-4-3-5-7-14;1-9(14)11(2,12)10(15)18-6-3-13-4-7-19(16,17)8-5-13;1-9(14)11(2,12)10(15)17-8-5-13-3-6-16-7-4-13;11-10(12,13)9(16)17-5-8-14-6-3-1-2-4-7(6)15-8;11-9(12)10(15)16-5-8-13-6-3-1-2-4-7(6)14-8;11-9(12)10(14)16-6-2-1-3-13-4-7-15-8-5-13;1-9(10,11)8(13)14-7-6-12-4-2-3-5-12;1-8(9,10)7(13)14-5-4-12-3-2-11-6-12/h2-6,8,13H,7,9H2,1H3;1-10H2;2-3,5-6,9,12,15-16H,4,7-8H2,1H3;2-8,12H,9H2,1H3;2-5,8-9,15H,6-7H2,1H3;1-6H2;7-9H,1-6H2;1-2,4-5H,3,6-7H2,(H,16,17);1-4,7,16H,5-6H2;1-7,11H,8H2,(H,14,15);3-9H2,1-2H3;3-8H2,1-2H3;3-8H2,1-2H3;1-4H,5H2,(H,14,15);1-4,9H,5H2,(H,13,14);9H,1-8H2;2-7H2,1H3;6H,2-5H2,1H3/p+16.
What are the key properties of 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium?
1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium has a molecular weight of 7438.48 g/mol, XLogP of 26.73, 96 rotatable bonds, 19 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-3-ium-2-ylmethyl 2,2-dibromoacetate;1H-benzimidazol-1-ium-2-ylmethyl 2,2,2-tribromoacetate;3-(1H-benzimidazol-3-ium-2-yl)propyl 2,2,2-tribromoacetate;bis[2-(2-bromoacetyl)oxyethyl]-(5-bromo-4-oxopentyl)azanium;3-(2,3-dihydro-1H-benzimidazol-1-ium-2-yl)propyl 2-bromopropanoate;2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethyl 2,2-dibromopropanoate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-bromo-2-methyl-3-oxobutanoate;1H-imidazol-1-ium-2-ylmethyl 2-bromo-2-phenylacetate;2-(1H-indol-2-yl)ethyl 2-bromopropanoate;2-(1H-indol-2-yl)ethyl 2,2,2-tribromoacetate;(2-methyl-1H-pyrazol-2-ium-3-yl)methyl 2-bromo-2-phenylacetate;(4-methyl-3H-pyrrol-1-ium-5-yl)methyl 2-bromo-2-phenylacetate;4-morpholin-4-ium-4-ylbutyl 2,2-dibromoacetate;2-morpholin-4-ium-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-piperidin-1-ium-1-ylethyl 2-bromo-2-methyl-3-oxobutanoate;2-pyrrolidin-1-ium-1-ylethyl 2,2-dibromopropanoate;tris[2-(2,2-dibromoacetyl)oxyethyl]azanium;tris[2-(2,2,2-tribromoacetyl)oxyethyl]azanium is sourced from PubChem (CID 163945084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).