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

C196H284F8N14O29S5 — CID 163763597

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;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

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 (PubChem CID 163763597) has the molecular formula C196H284F8N14O29S5 and a molecular weight of 3612.82 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;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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 163763597
• Molecular Formula: C196H284F8N14O29S5
• Molecular Weight: 3612.82 g/mol
• Exact Mass: 3609.97
• IUPAC Name: 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
• SMILES: C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.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=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)c2cccc(CN3CCCCC3)c2)cc1
• InChI: InChI=1S/C28H32NO2S.C24H26NS.C21H16N2.C17H31N3O.C17H35NO2.C16H36N.C15H33NO7.C13H18F2O5S.C13H10N2.C13H27NO5.C12H17F6NO5S2.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;1-3-7-15(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;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;1-2-6-10(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;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);15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;8-10H,1-7H2,(H,17,18,19);1-9H,(H,14,15);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);1-5H,(H,8,9)/q2*+1;;;;+1;;;;;;/p-3
• InChIKey: MAIFUGCVSDHTSX-UHFFFAOYSA-K
• XLogP: 34.25
• TPSA: 535.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 86
• Heavy Atoms: 252
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3612.82
LogP ≤ 5	34.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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;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?

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;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) 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;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.

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;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?

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;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 is C1CCC(/N=C(/NC2CCCCC2)N2CCOCC2)CC1.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=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)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;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?

The InChIKey is MAIFUGCVSDHTSX-UHFFFAOYSA-K. The full InChI is InChI=1S/C28H32NO2S.C24H26NS.C21H16N2.C17H31N3O.C17H35NO2.C16H36N.C15H33NO7.C13H18F2O5S.C13H10N2.C13H27NO5.C12H17F6NO5S2.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;1-3-7-15(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;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;1-2-6-10(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;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);15-16H,1-14H2,(H,18,19);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;8-10H,1-7H2,(H,17,18,19);1-9H,(H,14,15);2-13H2,1H3;8-9H,1-7H2,(H,22,23,24);1-5H,(H,8,9)/q2*+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;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?

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 has a molecular weight of 3612.82 g/mol, XLogP of 34.25, 86 rotatable bonds, 6 hydrogen bond donors, and 36 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;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 is sourced from PubChem (CID 163763597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).