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

C249H365F9N15O27S5+ — CID 159951439

IUPAC3-(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
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.O=C([O-])c1ccccc1.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(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/2C24H26NS.C24H51N.C21H16N2.C21H21O3S.C17H31N3O.C17H35NO2.C16H36N.C16H26.C15H33NO7.C13H10N2.C13H27NO5.C12H17F6NO5S2.C9H7F3O2.C7H6O2/c1-4-12-22(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;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;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;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-2,4-7,10-17H,3,8-9,18-20H2;4-24H2,1-3H3;1-15H,(H,22,23);4-15H,1-3H3;15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;8-12H,1-7H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);2-4H,1H3,(H,13,14);1-5H,(H,8,9)/q2*+1;;;+1;;;+1;;;;;;;/p-3
InChIKeyOCDXLNFSMPIKCL-UHFFFAOYSA-K
MW4332.05 g/mol
LogP52.13
Rot. Bonds110

About 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

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 (PubChem CID 159951439) has the molecular formula C249H365F9N15O27S5+ and a molecular weight of 4332.05 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;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.

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;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
PubChem CID159951439
Molecular FormulaC249H365F9N15O27S5+
Molecular Weight4332.05 g/mol
Exact Mass4328.61
IUPAC Name3-(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
SMILESC1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.O=C([O-])c1ccccc1.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(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1
InChIInChI=1S/2C24H26NS.C24H51N.C21H16N2.C21H21O3S.C17H31N3O.C17H35NO2.C16H36N.C16H26.C15H33NO7.C13H10N2.C13H27NO5.C12H17F6NO5S2.C9H7F3O2.C7H6O2/c1-4-12-22(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;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;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;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-2,4-7,10-17H,3,8-9,18-20H2;4-24H2,1-3H3;1-15H,(H,22,23);4-15H,1-3H3;15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;8-12H,1-7H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);2-4H,1H3,(H,13,14);1-5H,(H,8,9)/q2*+1;;;+1;;;+1;;;;;;;/p-3
InChIKeyOCDXLNFSMPIKCL-UHFFFAOYSA-K
XLogP52.13
TPSA496.84 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds110
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004332.05
LogP ≤ 552.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze 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 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;2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;N,N'-dicyclohexyl-1-morpholin-4-ylmethanediamine;N,N-dioctyloctan-1-amine;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;2-phenyl-1H-benzimidazole;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
CID 160490627
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2-carboxyphenolate;2,6-di(propan-2-yl)aniline;[3-(4-ethylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;2-methylbutan-2-yl piperidine-1-carboxylate;2-phenyl-1H-benzimidazole;tetrakis(triphenylsulfanium)
CID 160868474
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;N,N'-dicyclohexylmorpholine-4-carboximidamide;N,N-dioctyloctan-1-amine;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;2-phenyl-1H-benzimidazole;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
CID 161750836
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
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;N,N'-dicyclohexylmorpholine-4-carboximidamide;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;2-phenyl-1H-benzimidazole;tetrabutylazanium;2-(tripentylazaniumyl)acetate;2,4,5-triphenyl-1H-imidazole;benzoate
CID 163763597

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;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?
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;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) is 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.
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;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?
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;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 is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCC[N+](CCCCC)(CCCCC)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.COCCOCCOCCOCCN1CCOCC1.COc1cccc([S+](c2cccc(OC)c2)c2cccc(OC)c2)c1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1.O=C([O-])c1ccccc1.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(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccc(CN3CCCCC3)cc2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1.
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;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?
The InChIKey is OCDXLNFSMPIKCL-UHFFFAOYSA-K. The full InChI is InChI=1S/2C24H26NS.C24H51N.C21H16N2.C21H21O3S.C17H31N3O.C17H35NO2.C16H36N.C16H26.C15H33NO7.C13H10N2.C13H27NO5.C12H17F6NO5S2.C9H7F3O2.C7H6O2/c1-4-12-22(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;1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)24-16-14-21(15-17-24)20-25-18-8-3-9-19-25;1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;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;1-22-16-7-4-10-19(13-16)25(20-11-5-8-17(14-20)23-2)21-12-6-9-18(15-21)24-3;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;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;17-5-1-2-16(3-8-20-12-14-22-10-6-18)4-9-21-13-15-23-11-7-19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;1-5-2-6(8(13)14)4-7(3-5)9(10,11)12;8-7(9)6-4-2-1-3-5-6/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-2,4-7,10-17H,3,8-9,18-20H2;4-24H2,1-3H3;1-15H,(H,22,23);4-15H,1-3H3;15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;8-12H,1-7H3;17-19H,1-15H2;1-9H,(H,14,15);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);2-4H,1H3,(H,13,14);1-5H,(H,8,9)/q2*+1;;;+1;;;+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;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?
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 has a molecular weight of 4332.05 g/mol, XLogP of 52.13, 110 rotatable bonds, 6 hydrogen bond donors, and 35 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;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 is sourced from PubChem (CID 159951439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).