2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate

C83H113F3I3NO14S2 — CID 158665911

IUPAC2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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)c1cccc(O)c1.CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C22H23S.C20H29F3O7S.C19H26I3NO4.C12H22O2.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-17(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;1-5-11(9-12-13(20)10-14(21)16(23)15(12)22)17(24)26-7-8-27-18(25)19(3,4)6-2;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/h4-17H,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);10-11H,5-9,23H2,1-4H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyIDISTFUBAAOSEX-UHFFFAOYSA-M
MW1850.65 g/mol
LogP20.78
Rot. Bonds24

About 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate

2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 158665911) has the molecular formula C83H113F3I3NO14S2 and a molecular weight of 1850.65 g/mol. Its IUPAC name is 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID158665911
Molecular FormulaC83H113F3I3NO14S2
Molecular Weight1850.65 g/mol
Exact Mass1849.47
IUPAC Name2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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)c1cccc(O)c1.CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)OCCOC(=O)C(C)(C)CC
InChIInChI=1S/C22H23S.C20H29F3O7S.C19H26I3NO4.C12H22O2.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-17(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;1-5-11(9-12-13(20)10-14(21)16(23)15(12)22)17(24)26-7-8-27-18(25)19(3,4)6-2;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/h4-17H,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);10-11H,5-9,23H2,1-4H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1
InChIKeyIDISTFUBAAOSEX-UHFFFAOYSA-M
XLogP20.78
TPSA234.95 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.65
LogP ≤ 520.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157239676
2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoate;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethynyl-4-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157463279
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2,2-dimethylbutanoyloxy)ethyl 2-amino-3,5-diiodobenzoate;5-phenyldibenzothiophen-5-ium;2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 157815469
2-[2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 161527167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate (CID 158665911) is 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.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)c1cccc(O)c1.CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)OCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is IDISTFUBAAOSEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C20H29F3O7S.C19H26I3NO4.C12H22O2.C10H14O/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-17(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;1-5-11(9-12-13(20)10-14(21)16(23)15(12)22)17(24)26-7-8-27-18(25)19(3,4)6-2;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/h4-17H,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);10-11H,5-9,23H2,1-4H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate?
2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1850.65 g/mol, XLogP of 20.78, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoyloxy]ethyl 2,2-dimethylbutanoate;3-butan-2-ylphenol;(4-tert-butylphenyl)-diphenylsulfanium;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158665911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).