2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate

C98H116F9N7O20S5 — CID 158909817

About 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate (PubChem CID 158909817) has the molecular formula C98H116F9N7O20S5 and a molecular weight of 2043.35 g/mol. Its IUPAC name is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate.

Molecular Properties

• Compound Name: 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate
• PubChem CID: 158909817
• Molecular Formula: C98H116F9N7O20S5
• Molecular Weight: 2043.35 g/mol
• Exact Mass: 2041.67
• IUPAC Name: 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate
• SMILES: CC(C)(C)OC(=O)N1CCC(OC(=O)C2CCCCC2)CC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1ccccc1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H17S.C18H15S.C17H29NO4.C13H10N2.C12H13F9N3O8S3.C12H27NO6.C7H6O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)22-16(20)18-11-9-14(10-12-18)21-15(19)13-7-5-4-6-8-13;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-9(14,10(15,16)33(26,27)22-34(28,29)12(19,20)21)11(17,18)35(30,31)24-4-2-23(3-5-24)7-1-6-32-8(7)25;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;8-7(9)6-4-2-1-3-5-6/h2-15H,1H3;1-15H;13-14H,4-12H2,1-3H3;1-9H,(H,14,15);7H,1-6H2;14-16H,1-12H2;1-5H,(H,8,9)/q2*+1;;;-1;;/p-1
• InChIKey: JGMPZHAOPKETPH-UHFFFAOYSA-M
• XLogP: 15.60
• TPSA: 365.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2043.35
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate?

The IUPAC name of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate (CID 158909817) is 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate.

What is the SMILES notation for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate?

The canonical SMILES for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate is CC(C)(C)OC(=O)N1CCC(OC(=O)C2CCCCC2)CC1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])c1ccccc1.O=C1OCCC1N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)CC1.OCCOCCN(CCOCCO)CCOCCO.c1ccc(-c2nc3ccccc3[nH]2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate?

The InChIKey is JGMPZHAOPKETPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.C18H15S.C17H29NO4.C13H10N2.C12H13F9N3O8S3.C12H27NO6.C7H6O2/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-17(2,3)22-16(20)18-11-9-14(10-12-18)21-15(19)13-7-5-4-6-8-13;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-9(14,10(15,16)33(26,27)22-34(28,29)12(19,20)21)11(17,18)35(30,31)24-4-2-23(3-5-24)7-1-6-32-8(7)25;14-4-10-17-7-1-13(2-8-18-11-5-15)3-9-19-12-6-16;8-7(9)6-4-2-1-3-5-6/h2-15H,1H3;1-15H;13-14H,4-12H2,1-3H3;1-9H,(H,14,15);7H,1-6H2;14-16H,1-12H2;1-5H,(H,8,9)/q2*+1;;;-1;;/p-1.

What are the key properties of 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate?

2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate has a molecular weight of 2043.35 g/mol, XLogP of 15.60, 33 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;tert-butyl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate;[1,1,2,2,3,3-hexafluoro-3-[4-(2-oxooxolan-3-yl)piperazin-1-yl]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;(4-methylphenyl)-diphenylsulfanium;2-phenyl-1H-benzimidazole;triphenylsulfanium;benzoate is sourced from PubChem (CID 158909817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).