[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole

C112H170F6N8O15S3+2 — CID 159804134

About [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole (PubChem CID 159804134) has the molecular formula C112H170F6N8O15S3+2 and a molecular weight of 2078.82 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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole.

Molecular Properties

• Compound Name: [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
• PubChem CID: 159804134
• Molecular Formula: C112H170F6N8O15S3+2
• Molecular Weight: 2078.82 g/mol
• Exact Mass: 2077.18
• IUPAC Name: [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole
• SMILES: CCCCC[N+](CCCCC)(CCCCC)CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.[NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.c1ccc([S+](c2ccccc2)c2cccc(CN3CCCCC3)c2)cc1
• InChI: InChI=1S/C24H26NS.C21H16N2.C17H35NO2.C16H36N.C15H33NO7.C12H17F6N2O4S2.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;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-7-10-13-18(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;13-10(14,11(15,16)25(19,21)22)12(17,18)26(23,24)20-6-5-8-3-1-2-4-9(8)7-20;8-7(9)6-4-2-1-3-5-6/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H,(H,22,23);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;8-9H,1-7H2,(H-,19,21,22);1-5H,(H,8,9)/q+1;;;+1;;-1;/p+1
• InChIKey: NKEDCIOBQRBMFP-UHFFFAOYSA-O
• XLogP: 23.78
• TPSA: 302.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 59
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.82
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?

The IUPAC name of [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole (CID 159804134) is [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole.

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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?

The canonical SMILES for [3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole is CCCCC[N+](CCCCC)(CCCCC)CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1.OCCCN(CCOCCOCCO)CCOCCOCCO.[NH-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?

The InChIKey is NKEDCIOBQRBMFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26NS.C21H16N2.C17H35NO2.C16H36N.C15H33NO7.C12H17F6N2O4S2.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;1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-21(22-19)18-14-8-3-9-15-18;1-4-7-10-13-18(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;13-10(14,11(15,16)25(19,21)22)12(17,18)26(23,24)20-6-5-8-3-1-2-4-9(8)7-20;8-7(9)6-4-2-1-3-5-6/h1-2,4-7,10-16,19H,3,8-9,17-18,20H2;1-15H,(H,22,23);4-16H2,1-3H3;5-16H2,1-4H3;17-19H,1-15H2;8-9H,1-7H2,(H-,19,21,22);1-5H,(H,8,9)/q+1;;;+1;;-1;/p+1.

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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole?

[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole has a molecular weight of 2078.82 g/mol, XLogP of 23.78, 59 rotatable bonds, 6 hydrogen bond donors, and 16 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-hexafluoropropyl]sulfonylazanide;benzoic acid;3-[bis[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]propan-1-ol;carboxymethyl(tripentyl)azanium;diphenyl-[3-(piperidin-1-ylmethyl)phenyl]sulfanium;tetrabutylazanium;2,4,5-triphenyl-1H-imidazole is sourced from PubChem (CID 159804134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).