2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate

C128H109I27N16O20 — CID 157258757

About 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate

2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate (PubChem CID 157258757) has the molecular formula C128H109I27N16O20 and a molecular weight of 5617.78 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate
• PubChem CID: 157258757
• Molecular Formula: C128H109I27N16O20
• Molecular Weight: 5617.78 g/mol
• Exact Mass: 5616.22
• IUPAC Name: 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate
• SMILES: CC1=C(COC(=O)c2cc(I)cc(I)c2I)N=CC1.CCC(C)(C)OC(=O)N1CCN(CCOC(=O)c2cc(I)cc(I)c2I)CC1.Cn1nccc1COC(=O)c1cc(I)cc(I)c1I.O=C(OCCCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCCN1C=NCC1)c1cc(I)cc(I)c1I.O=C(OCCN1CCCC1)c1cc(I)cc(I)c1I.O=C(OCCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCc1ncc[nH]1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C19H25I3N2O4.C17H13I3N2O2.C16H11I3N2O2.C15H9I3N2O2.C13H10I3NO2.C13H14I3NO2.C12H9I3N2O2.C12H11I3N2O2.C11H7I3N2O2/c1-4-19(2,3)28-18(26)24-7-5-23(6-8-24)9-10-27-17(25)14-11-13(20)12-15(21)16(14)22;18-10-8-11(16(20)12(19)9-10)17(23)24-7-3-6-15-21-13-4-1-2-5-14(13)22-15;17-9-7-10(15(19)11(18)8-9)16(22)23-6-5-14-20-12-3-1-2-4-13(12)21-14;16-8-5-9(14(18)10(17)6-8)15(21)22-7-13-19-11-3-1-2-4-12(11)20-13;1-7-2-3-17-11(7)6-19-13(18)9-4-8(14)5-10(15)12(9)16;14-9-7-10(12(16)11(15)8-9)13(18)19-6-5-17-3-1-2-4-17;1-17-8(2-3-16-17)6-19-12(18)9-4-7(13)5-10(14)11(9)15;13-8-5-9(11(15)10(14)6-8)12(18)19-4-3-17-2-1-16-7-17;12-6-3-7(10(14)8(13)4-6)11(17)18-5-9-15-1-2-16-9/h11-12H,4-10H2,1-3H3;1-2,4-5,8-9H,3,6-7H2,(H,21,22);1-4,7-8H,5-6H2,(H,20,21);1-6H,7H2,(H,19,20);3-5H,2,6H2,1H3;7-8H,1-6H2;2-5H,6H2,1H3;5-7H,1-4H2;1-4H,5H2,(H,15,16)
• InChIKey: AXEYVGHLDQCYEE-UHFFFAOYSA-N
• XLogP: 37.61
• TPSA: 433.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5617.78
LogP ≤ 5	37.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate?

The IUPAC name of 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate (CID 157258757) is 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate is CC1=C(COC(=O)c2cc(I)cc(I)c2I)N=CC1.CCC(C)(C)OC(=O)N1CCN(CCOC(=O)c2cc(I)cc(I)c2I)CC1.Cn1nccc1COC(=O)c1cc(I)cc(I)c1I.O=C(OCCCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCCN1C=NCC1)c1cc(I)cc(I)c1I.O=C(OCCN1CCCC1)c1cc(I)cc(I)c1I.O=C(OCCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCc1nc2ccccc2[nH]1)c1cc(I)cc(I)c1I.O=C(OCc1ncc[nH]1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate?

The InChIKey is AXEYVGHLDQCYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25I3N2O4.C17H13I3N2O2.C16H11I3N2O2.C15H9I3N2O2.C13H10I3NO2.C13H14I3NO2.C12H9I3N2O2.C12H11I3N2O2.C11H7I3N2O2/c1-4-19(2,3)28-18(26)24-7-5-23(6-8-24)9-10-27-17(25)14-11-13(20)12-15(21)16(14)22;18-10-8-11(16(20)12(19)9-10)17(23)24-7-3-6-15-21-13-4-1-2-5-14(13)22-15;17-9-7-10(15(19)11(18)8-9)16(22)23-6-5-14-20-12-3-1-2-4-13(12)21-14;16-8-5-9(14(18)10(17)6-8)15(21)22-7-13-19-11-3-1-2-4-12(11)20-13;1-7-2-3-17-11(7)6-19-13(18)9-4-8(14)5-10(15)12(9)16;14-9-7-10(12(16)11(15)8-9)13(18)19-6-5-17-3-1-2-4-17;1-17-8(2-3-16-17)6-19-12(18)9-4-7(13)5-10(14)11(9)15;13-8-5-9(11(15)10(14)6-8)12(18)19-4-3-17-2-1-16-7-17;12-6-3-7(10(14)8(13)4-6)11(17)18-5-9-15-1-2-16-9/h11-12H,4-10H2,1-3H3;1-2,4-5,8-9H,3,6-7H2,(H,21,22);1-4,7-8H,5-6H2,(H,20,21);1-6H,7H2,(H,19,20);3-5H,2,6H2,1H3;7-8H,1-6H2;2-5H,6H2,1H3;5-7H,1-4H2;1-4H,5H2,(H,15,16).

What are the key properties of 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate?

2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate has a molecular weight of 5617.78 g/mol, XLogP of 37.61, 35 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)ethyl 2,3,5-triiodobenzoate;1H-benzimidazol-2-ylmethyl 2,3,5-triiodobenzoate;3-(1H-benzimidazol-2-yl)propyl 2,3,5-triiodobenzoate;2-(4,5-dihydroimidazol-1-yl)ethyl 2,3,5-triiodobenzoate;1H-imidazol-2-ylmethyl 2,3,5-triiodobenzoate;2-methylbutan-2-yl 4-[2-(2,3,5-triiodobenzoyl)oxyethyl]piperazine-1-carboxylate;(2-methylpyrazol-3-yl)methyl 2,3,5-triiodobenzoate;(4-methyl-3H-pyrrol-5-yl)methyl 2,3,5-triiodobenzoate;2-pyrrolidin-1-ylethyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 157258757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).