2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate

C117H130I27N9O25 — CID 161171957

IUPAC2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate
SMILESC#CNCCOC(=O)c1cc(I)cc(I)c1I.C/C=C/CNCCOC(=O)c1cc(I)cc(I)c1I.C=CCCNCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOCCOC(=O)c1cc(I)cc(I)c1I.CCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C.CCCNCCOC(=O)c1cc(I)cc(I)c1I.CCNCCOC(=O)c1cc(I)cc(I)c1I.CNCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H22I3NO4.C16H20I3NO5.C14H16I3NO4.2C13H14I3NO2.C12H14I3NO2.C11H12I3NO2.C11H8I3NO2.C10H10I3NO2/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20;1-16(2,3)25-15(22)20-4-5-23-6-7-24-14(21)11-8-10(17)9-12(18)13(11)19;1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17;2*1-2-3-4-17-5-6-19-13(18)10-7-9(14)8-11(15)12(10)16;1-2-3-16-4-5-18-12(17)9-6-8(13)7-10(14)11(9)15;2*1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14;1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,18,20);2-3,7-8,17H,4-6H2,1H3;2,7-8,17H,1,3-6H2;6-7,16H,2-5H2,1H3;5-6,15H,2-4H2,1H3;1,5-6,15H,3-4H2;4-5,14H,2-3H2,1H3/b;;;3-2+;;;;;
InChIKeyURHMKHJHAVGVNC-JSIQJNEASA-N
MW5488.77 g/mol
LogP33.97
Rot. Bonds49

About 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate

2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate (PubChem CID 161171957) has the molecular formula C117H130I27N9O25 and a molecular weight of 5488.77 g/mol. Its IUPAC name is 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate
PubChem CID161171957
Molecular FormulaC117H130I27N9O25
Molecular Weight5488.77 g/mol
Exact Mass5487.34
IUPAC Name2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate
SMILESC#CNCCOC(=O)c1cc(I)cc(I)c1I.C/C=C/CNCCOC(=O)c1cc(I)cc(I)c1I.C=CCCNCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOCCOC(=O)c1cc(I)cc(I)c1I.CCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C.CCCNCCOC(=O)c1cc(I)cc(I)c1I.CCNCCOC(=O)c1cc(I)cc(I)c1I.CNCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C17H22I3NO4.C16H20I3NO5.C14H16I3NO4.2C13H14I3NO2.C12H14I3NO2.C11H12I3NO2.C11H8I3NO2.C10H10I3NO2/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20;1-16(2,3)25-15(22)20-4-5-23-6-7-24-14(21)11-8-10(17)9-12(18)13(11)19;1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17;2*1-2-3-4-17-5-6-19-13(18)10-7-9(14)8-11(15)12(10)16;1-2-3-16-4-5-18-12(17)9-6-8(13)7-10(14)11(9)15;2*1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14;1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,18,20);2-3,7-8,17H,4-6H2,1H3;2,7-8,17H,1,3-6H2;6-7,16H,2-5H2,1H3;5-6,15H,2-4H2,1H3;1,5-6,15H,3-4H2;4-5,14H,2-3H2,1H3/b;;;3-2+;;;;;
InChIKeyURHMKHJHAVGVNC-JSIQJNEASA-N
XLogP33.97
TPSA424.31 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005488.77
LogP ≤ 533.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate?
The IUPAC name of 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate (CID 161171957) is 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate is C#CNCCOC(=O)c1cc(I)cc(I)c1I.C/C=C/CNCCOC(=O)c1cc(I)cc(I)c1I.C=CCCNCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOC(=O)c1cc(I)cc(I)c1I.CC(C)(C)OC(=O)NCCOCCOC(=O)c1cc(I)cc(I)c1I.CCCN(CCOC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C.CCCNCCOC(=O)c1cc(I)cc(I)c1I.CCNCCOC(=O)c1cc(I)cc(I)c1I.CNCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate?
The InChIKey is URHMKHJHAVGVNC-JSIQJNEASA-N. The full InChI is InChI=1S/C17H22I3NO4.C16H20I3NO5.C14H16I3NO4.2C13H14I3NO2.C12H14I3NO2.C11H12I3NO2.C11H8I3NO2.C10H10I3NO2/c1-5-6-21(16(23)25-17(2,3)4)7-8-24-15(22)12-9-11(18)10-13(19)14(12)20;1-16(2,3)25-15(22)20-4-5-23-6-7-24-14(21)11-8-10(17)9-12(18)13(11)19;1-14(2,3)22-13(20)18-4-5-21-12(19)9-6-8(15)7-10(16)11(9)17;2*1-2-3-4-17-5-6-19-13(18)10-7-9(14)8-11(15)12(10)16;1-2-3-16-4-5-18-12(17)9-6-8(13)7-10(14)11(9)15;2*1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14;1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h9-10H,5-8H2,1-4H3;8-9H,4-7H2,1-3H3,(H,20,22);6-7H,4-5H2,1-3H3,(H,18,20);2-3,7-8,17H,4-6H2,1H3;2,7-8,17H,1,3-6H2;6-7,16H,2-5H2,1H3;5-6,15H,2-4H2,1H3;1,5-6,15H,3-4H2;4-5,14H,2-3H2,1H3/b;;;3-2+;;;;;.
What are the key properties of 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate?
2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate has a molecular weight of 5488.77 g/mol, XLogP of 33.97, 49 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enyl]amino]ethyl 2,3,5-triiodobenzoate;2-(but-3-enylamino)ethyl 2,3,5-triiodobenzoate;2-(ethylamino)ethyl 2,3,5-triiodobenzoate;2-(ethynylamino)ethyl 2,3,5-triiodobenzoate;2-(methylamino)ethyl 2,3,5-triiodobenzoate;2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate;2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate;2-(propylamino)ethyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 161171957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).