3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate

C238H349F21N18O46S13 — CID 163597282

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
SMILESC1CCC(NC(NC2CCCCC2)N2CCOCC2)CC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C([O-])c1ccccc1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C28H32NO2S.C24H26NS.C21H16N2.C21H27OS.C17H33N3O.C17H35NO2.C16H36N.C16H23O2S.C15H33NO7.C13H18F2O5S.C13H27NO5.C12H17F6NO5S2.C10H13F5N3O8S3.C8H10F8N3O6S3.C7H6O2/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;9-6(10,11)5-18-1-3-19(4-2-18)28(24,25)8(15,16)27(22,23)17-26(20,21)7(12,13)14;8-7(9)6-4-2-1-3-5-6/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H,(H,22,23);4-5,10-13,17H,1-3,6-9,14-16H2;15-19H,1-14H2;4-16H2,1-3H3;5-16H2,1-4H3;4-8,15H,9-12H2,1-3H3;17-19H,1-15H2;8-10H,1-7H2,(H,17,18,19);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);7H,1-6H2;1-5H2;1-5H,(H,8,9)/q2*+1;;+1;;;2*+1;;;;;2*-1;/p-3
InChIKeyUINJGZVSRRVYLB-UHFFFAOYSA-K
MW5014.32 g/mol
LogP38.99
Rot. Bonds107

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate (PubChem CID 163597282) has the molecular formula C238H349F21N18O46S13 and a molecular weight of 5014.32 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
PubChem CID163597282
Molecular FormulaC238H349F21N18O46S13
Molecular Weight5014.32 g/mol
Exact Mass5010.16
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
SMILESC1CCC(NC(NC2CCCCC2)N2CCOCC2)CC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C([O-])c1ccccc1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1
InChIInChI=1S/C28H32NO2S.C24H26NS.C21H16N2.C21H27OS.C17H33N3O.C17H35NO2.C16H36N.C16H23O2S.C15H33NO7.C13H18F2O5S.C13H27NO5.C12H17F6NO5S2.C10H13F5N3O8S3.C8H10F8N3O6S3.C7H6O2/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;9-6(10,11)5-18-1-3-19(4-2-18)28(24,25)8(15,16)27(22,23)17-26(20,21)7(12,13)14;8-7(9)6-4-2-1-3-5-6/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H,(H,22,23);4-5,10-13,17H,1-3,6-9,14-16H2;15-19H,1-14H2;4-16H2,1-3H3;5-16H2,1-4H3;4-8,15H,9-12H2,1-3H3;17-19H,1-15H2;8-10H,1-7H2,(H,17,18,19);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);7H,1-6H2;1-5H2;1-5H,(H,8,9)/q2*+1;;+1;;;2*+1;;;;;2*-1;/p-3
InChIKeyUINJGZVSRRVYLB-UHFFFAOYSA-K
XLogP38.99
TPSA814.40 Ų
H-Bond Donors6
H-Bond Acceptors56
Rotatable Bonds107
Heavy Atoms336
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005014.32
LogP ≤ 538.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1056

Analyze 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate with MolForge

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N,N-dioctyloctan-1-amine;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)
CID 157597368
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;1-ethyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide);[1,1,2,2,3,3-hexafluoro-3-(4-phenylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrakis(triphenylsulfanium);formate
CID 157771817
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;N,N-dibutylaniline;2,6-di(propan-2-yl)aniline;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-(4-phenylpiperazin-1-yl)sulfonylpropyl]sulfonyl-methylsulfonylazanide;[1,1,2,2,3,3-hexafluoro-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-methylsulfonylazanide;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-phenyl-1H-benzimidazole;bis(triphenylsulfanium)
CID 159430101
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;N,N'-dicyclohexylmorpholine-4-carboximidamide;N,N-dioctyloctan-1-amine;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;diphenyl-[4-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;3-methyl-5-(trifluoromethyl)benzoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;2-phenyl-1H-benzimidazole;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;tris(3-methoxyphenyl)sulfanium;benzoate
CID 159951439
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;N,N-dioctyloctan-1-amine;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;bis([1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);bis([1,1,2,2,3,3-hexafluoro-3-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide);4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;bis(1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one);2-methylbutan-2-yl 4-hydroxycyclohexane-1-carboxylate;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2,4,5-triphenyl-1H-imidazole;bis(triphenylsulfanium)
CID 160595845
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;2,4,5-triphenyl-1H-imidazole
CID 161215769

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate (CID 163597282) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate is C1CCC(NC(NC2CCCCC2)N2CCOCC2)CC1.CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.CC(COC(=O)CN1CCCCC1)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C([O-])c1ccccc1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)S(=O)(=O)N1CCN(CC(F)(F)F)CC1)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.OCCCN(CCOCCOCCO)CCOCCOCCO.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.c1ccc2c([S+]3CCCC3)ccc(OCC3CCCCC3)c2c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate?
The InChIKey is UINJGZVSRRVYLB-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32NO2S.C24H26NS.C21H16N2.C21H27OS.C17H33N3O.C17H35NO2.C16H36N.C16H23O2S.C15H33NO7.C13H18F2O5S.C13H27NO5.C12H17F6NO5S2.C10H13F5N3O8S3.C8H10F8N3O6S3.C7H6O2/c1-23(22-31-28(30)21-29-19-9-4-10-20-29)24-15-17-27(18-16-24)32(25-11-5-2-6-12-25)26-13-7-3-8-14-26;1-4-12-22(13-5-1)26(23-14-6-2-7-15-23)24-16-10-11-21(19-24)20-25-17-8-3-9-18-25;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-2-8-17(9-3-1)16-22-20-12-13-21(23-14-6-7-15-23)19-11-5-4-10-18(19)20;1-3-7-15(8-4-1)18-17(20-11-13-21-14-12-20)19-16-9-5-2-6-10-16;1-4-7-10-13-18(16-17(19)20,14-11-8-5-2)15-12-9-6-3;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;1-15-8-9-18-12-13-19-11-10-17-7-4-14-2-5-16-6-3-14;13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;11-9(12,13)27(20,21)16-28(22,23)10(14,15)29(24,25)18-4-2-17(3-5-18)7-1-6-26-8(7)19;9-6(10,11)5-18-1-3-19(4-2-18)28(24,25)8(15,16)27(22,23)17-26(20,21)7(12,13)14;8-7(9)6-4-2-1-3-5-6/h2-3,5-8,11-18,23H,4,9-10,19-22H2,1H3;1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H,(H,22,23);4-5,10-13,17H,1-3,6-9,14-16H2;15-19H,1-14H2;4-16H2,1-3H3;5-16H2,1-4H3;4-8,15H,9-12H2,1-3H3;17-19H,1-15H2;8-10H,1-7H2,(H,17,18,19);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);7H,1-6H2;1-5H2;1-5H,(H,8,9)/q2*+1;;+1;;;2*+1;;;;;2*-1;/p-3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate has a molecular weight of 5014.32 g/mol, XLogP of 38.99, 107 rotatable bonds, 6 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;1-[4-(cyclohexylmethoxy)naphthalen-1-yl]thiolan-1-ium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;[difluoro-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;[difluoro-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]sulfonylmethyl]sulfonyl-(trifluoromethylsulfonyl)azanide;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;diphenyl-[4-[1-(2-piperidin-1-ylacetyl)oxypropan-2-yl]phenyl]sulfanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate is sourced from PubChem (CID 163597282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).