tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate

C95H117I22N5O28 — CID 160806541

IUPACtetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate
SMILESCC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].C[NH+]1C2CC(=O)CC1C(OC(=O)c1cc(I)cc(I)c1I)C2.C[NH+]1C2CCC1CC(OC(=O)c1cc(I)cc(I)c1I)C2.O=C(OCCOCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])C(I)(I)I
InChIInChI=1S/C17H22I3NO5.2C15H18I3NO4.C15H14I3NO3.C15H16I3NO2.4C4H7IO2.C2HI3O2/c18-13-11-14(16(20)15(19)12-13)17(22)26-10-9-25-8-7-24-6-3-21-1-4-23-5-2-21;2*16-11-9-12(14(18)13(17)10-11)15(20)23-8-7-22-6-3-19-1-4-21-5-2-19;1-19-8-4-9(20)6-12(19)13(5-8)22-15(21)10-2-7(16)3-11(17)14(10)18;1-19-9-2-3-10(19)7-11(6-9)21-15(20)12-4-8(16)5-13(17)14(12)18;4*1-4(2,5)3(6)7;3-2(4,5)1(6)7/h11-12H,1-10H2;2*9-10H,1-8H2;2-3,8,12-13H,4-6H2,1H3;4-5,9-11H,2-3,6-7H2,1H3;4*1-2H3,(H,6,7);(H,6,7)
InChIKeySDTMQMGGEJCJDT-UHFFFAOYSA-N
MW4568.88 g/mol
LogP10.19
Rot. Bonds33

About tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate

tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate (PubChem CID 160806541) has the molecular formula C95H117I22N5O28 and a molecular weight of 4568.88 g/mol. Its IUPAC name is tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate.

Molecular Properties

Compound Nametetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate
PubChem CID160806541
Molecular FormulaC95H117I22N5O28
Molecular Weight4568.88 g/mol
Exact Mass4567.69
IUPAC Nametetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate
SMILESCC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].C[NH+]1C2CC(=O)CC1C(OC(=O)c1cc(I)cc(I)c1I)C2.C[NH+]1C2CCC1CC(OC(=O)c1cc(I)cc(I)c1I)C2.O=C(OCCOCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])C(I)(I)I
InChIInChI=1S/C17H22I3NO5.2C15H18I3NO4.C15H14I3NO3.C15H16I3NO2.4C4H7IO2.C2HI3O2/c18-13-11-14(16(20)15(19)12-13)17(22)26-10-9-25-8-7-24-6-3-21-1-4-23-5-2-21;2*16-11-9-12(14(18)13(17)10-11)15(20)23-8-7-22-6-3-19-1-4-21-5-2-19;1-19-8-4-9(20)6-12(19)13(5-8)22-15(21)10-2-7(16)3-11(17)14(10)18;1-19-9-2-3-10(19)7-11(6-9)21-15(20)12-4-8(16)5-13(17)14(12)18;4*1-4(2,5)3(6)7;3-2(4,5)1(6)7/h11-12H,1-10H2;2*9-10H,1-8H2;2-3,8,12-13H,4-6H2,1H3;4-5,9-11H,2-3,6-7H2,1H3;4*1-2H3,(H,6,7);(H,6,7)
InChIKeySDTMQMGGEJCJDT-UHFFFAOYSA-N
XLogP10.19
TPSA436.03 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds33
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004568.88
LogP ≤ 510.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate?
The IUPAC name of tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate (CID 160806541) is tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate.
What is the SMILES notation for tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate?
The canonical SMILES for tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate is CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].CC(C)(I)C(=O)[O-].C[NH+]1C2CC(=O)CC1C(OC(=O)c1cc(I)cc(I)c1I)C2.C[NH+]1C2CCC1CC(OC(=O)c1cc(I)cc(I)c1I)C2.O=C(OCCOCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C(OCCOCC[NH+]1CCOCC1)c1cc(I)cc(I)c1I.O=C([O-])C(I)(I)I.
What is the InChIKey of tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate?
The InChIKey is SDTMQMGGEJCJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22I3NO5.2C15H18I3NO4.C15H14I3NO3.C15H16I3NO2.4C4H7IO2.C2HI3O2/c18-13-11-14(16(20)15(19)12-13)17(22)26-10-9-25-8-7-24-6-3-21-1-4-23-5-2-21;2*16-11-9-12(14(18)13(17)10-11)15(20)23-8-7-22-6-3-19-1-4-21-5-2-19;1-19-8-4-9(20)6-12(19)13(5-8)22-15(21)10-2-7(16)3-11(17)14(10)18;1-19-9-2-3-10(19)7-11(6-9)21-15(20)12-4-8(16)5-13(17)14(12)18;4*1-4(2,5)3(6)7;3-2(4,5)1(6)7/h11-12H,1-10H2;2*9-10H,1-8H2;2-3,8,12-13H,4-6H2,1H3;4-5,9-11H,2-3,6-7H2,1H3;4*1-2H3,(H,6,7);(H,6,7).
What are the key properties of tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate?
tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate has a molecular weight of 4568.88 g/mol, XLogP of 10.19, 33 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-iodo-2-methylpropanoate);(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2,3,5-triiodobenzoate;(8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-6-yl) 2,3,5-triiodobenzoate;2-[2-(2-morpholin-4-ium-4-ylethoxy)ethoxy]ethyl 2,3,5-triiodobenzoate;bis(2-(2-morpholin-4-ium-4-ylethoxy)ethyl 2,3,5-triiodobenzoate);2,2,2-triiodoacetate is sourced from PubChem (CID 160806541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).