benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate

C84H107F3I3NO14S2 — CID 158312119

About benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate (PubChem CID 158312119) has the molecular formula C84H107F3I3NO14S2 and a molecular weight of 1856.61 g/mol. Its IUPAC name is benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate.

Molecular Properties

• Compound Name: benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate
• PubChem CID: 158312119
• Molecular Formula: C84H107F3I3NO14S2
• Molecular Weight: 1856.61 g/mol
• Exact Mass: 1855.42
• IUPAC Name: benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.CCC(C)c1cccc(O)c1.O=C([O-])c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C17H28NO2.C12H22O2.C10H14O.C7H3I3O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6-17(2,3)16(19)20-13-12-18(4,5)14-15-10-8-7-9-11-15;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9;8-3-1-2-4(9)6(10)5(3)7(11)12/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H,6,12-14H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,11,12)/q;2*+1;;;/p-2
• InChIKey: GNUNZUUQTLPLEX-UHFFFAOYSA-L
• XLogP: 20.37
• TPSA: 222.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1856.61
LogP ≤ 5	20.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate?

The IUPAC name of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate (CID 158312119) is benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate.

What is the SMILES notation for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate?

The canonical SMILES for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.CCC(C)c1cccc(O)c1.O=C([O-])c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate?

The InChIKey is GNUNZUUQTLPLEX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C17H28NO2.C12H22O2.C10H14O.C7H3I3O2/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-6-17(2,3)16(19)20-13-12-18(4,5)14-15-10-8-7-9-11-15;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-5-4-6-10(11)7-9;8-3-1-2-4(9)6(10)5(3)7(11)12/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-11H,6,12-14H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3;1-2H,(H,11,12)/q;2*+1;;;/p-2.

What are the key properties of benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate?

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate has a molecular weight of 1856.61 g/mol, XLogP of 20.37, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-dimethylazanium;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,6-triiodobenzoate is sourced from PubChem (CID 158312119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).