2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)

C124H123F3I5NO17S5 — CID 161051848

IUPAC2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1cc(I)cc(I)c1[O-].O=C(O)c1ccccc1[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H47NO3.2C18H13S.2C18H15S.C10H6F3I3O5S.C7H4I2O3.C7H6O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;1-4(2,7)3(5)6/h2-23H2,1H3;2*1-13H;2*1-15H;1-2,6H,3H2,(H,18,19,20);1-2,10H,(H,11,12);1-4,8H,(H,9,10);7H,1-2H3,(H,5,6)/q;4*+1;;;;/p-4
InChIKeyUCFWJRHWKCDHSD-UHFFFAOYSA-J
MW2751.19 g/mol
LogP30.92
Rot. Bonds34

About 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)

2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 161051848) has the molecular formula C124H123F3I5NO17S5 and a molecular weight of 2751.19 g/mol. Its IUPAC name is 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID161051848
Molecular FormulaC124H123F3I5NO17S5
Molecular Weight2751.19 g/mol
Exact Mass2749.26
IUPAC Name2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1cc(I)cc(I)c1[O-].O=C(O)c1ccccc1[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H47NO3.2C18H13S.2C18H15S.C10H6F3I3O5S.C7H4I2O3.C7H6O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;1-4(2,7)3(5)6/h2-23H2,1H3;2*1-13H;2*1-15H;1-2,6H,3H2,(H,18,19,20);1-2,10H,(H,11,12);1-4,8H,(H,9,10);7H,1-2H3,(H,5,6)/q;4*+1;;;;/p-4
InChIKeyUCFWJRHWKCDHSD-UHFFFAOYSA-J
XLogP30.92
TPSA303.35 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002751.19
LogP ≤ 530.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) (CID 161051848) is 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) is CC(C)(O)C(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)OCCN1CCOCC1.O=C(O)c1cc(I)cc(I)c1[O-].O=C(O)c1ccccc1[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1c(I)ccc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is UCFWJRHWKCDHSD-UHFFFAOYSA-J. The full InChI is InChI=1S/C24H47NO3.2C18H13S.2C18H15S.C10H6F3I3O5S.C7H4I2O3.C7H6O3.C4H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)28-23-20-25-18-21-27-22-19-25;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;11-10(12,13)6(3-22(18,19)20)21-9(17)7-4(14)1-2-5(15)8(7)16;8-3-1-4(7(11)12)6(10)5(9)2-3;8-6-4-2-1-3-5(6)7(9)10;1-4(2,7)3(5)6/h2-23H2,1H3;2*1-13H;2*1-15H;1-2,6H,3H2,(H,18,19,20);1-2,10H,(H,11,12);1-4,8H,(H,9,10);7H,1-2H3,(H,5,6)/q;4*+1;;;;/p-4.
What are the key properties of 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium)?
2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 2751.19 g/mol, XLogP of 30.92, 34 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4,6-diiodophenolate;2-carboxyphenolate;2-hydroxy-2-methylpropanoate;2-morpholin-4-ylethyl octadecanoate;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(2,3,6-triiodobenzoyl)oxypropane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 161051848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).