3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid

C138H104I42N8O45-4 — CID 158085381

About 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid

3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid (PubChem CID 158085381) has the molecular formula C138H104I42N8O45-4 and a molecular weight of 7924.33 g/mol. Its IUPAC name is 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid.

Molecular Properties

• Compound Name: 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid
• PubChem CID: 158085381
• Molecular Formula: C138H104I42N8O45-4
• Molecular Weight: 7924.33 g/mol
• Exact Mass: 7922.60
• IUPAC Name: 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid
• SMILES: CC(=O)Cc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CC(=O)Cc1c(I)c(CC(C)=O)c(I)c(C(=O)O)c1I.CC(=O)N(C)c1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I.CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-].Nc1c(I)c(N)c(I)c(C(=O)O)c1I.Nc1c(I)cc(I)c(C(=O)O)c1I.O=C(O)c1c(I)c(I)cc(I)c1I.O=C(O)c1c(I)cc(I)cc1I.O=C(O)c1c(I)ccc(I)c1I.O=C(O)c1c(I)ccc(I)c1O.O=C(O)c1c(O)c(I)cc(I)c1I.O=C(O)c1ccc(I)cc1.O=C(O)c1cccc(I)c1.O=C(O)c1ccccc1I.O=C([O-])CCCI.O=C([O-])CCI.O=C([O-])CI
• InChI: InChI=1S/C13H13I3N2O4.C13H12I3NO4.C13H11I3O4.C11H12I3NO2.C9H6I3NO3.C7H2I4O2.C7H5I3N2O2.C7H4I3NO2.C7H3I3O3.2C7H3I3O2.C7H4I2O3.3C7H5IO2.C4H7IO2.C3H5IO2.C2H3IO2/c1-5(19)17(3)11-8(14)7(13(21)22)9(15)12(10(11)16)18(4)6(2)20;1-5(18)4-7-9(14)8(13(20)21)11(16)12(10(7)15)17(3)6(2)19;1-5(17)3-7-10(14)8(4-6(2)18)12(16)9(11(7)15)13(19)20;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;1-2(14)3-5(10)4(9(15)16)7(12)8(13)6(3)11;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-2-1(7(13)14)3(9)6(12)4(10)5(2)11;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-3-1-4(9)6(7(11)12)5(10)2-3;2*8-3-1-2-4(9)6(10)5(3)7(11)12;8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;5-3-1-2-4(6)7;4-2-1-3(5)6;3-1-2(4)5/h1-4H3,(H,21,22);4H2,1-3H3,(H,20,21);3-4H2,1-2H3,(H,19,20);4-5H,2-3,15H2,1H3,(H,16,17);13H2,1H3,(H,15,16);1H,(H,12,13);11-12H2,(H,13,14);1H,11H2,(H,12,13);1,11H,(H,12,13);2*1-2H,(H,11,12);1-2,10H,(H,11,12);3*1-4H,(H,9,10);1-3H2,(H,6,7);1-2H2,(H,5,6);1H2,(H,4,5)/p-4
• InChIKey: FNLITXVHKWGNIK-UHFFFAOYSA-J
• XLogP: 40.52
• TPSA: 982.49 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	7924.33
LogP ≤ 5	40.52
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid?

The IUPAC name of 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid (CID 158085381) is 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid.

What is the SMILES notation for 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid?

The canonical SMILES for 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid is CC(=O)Cc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CC(=O)Cc1c(I)c(CC(C)=O)c(I)c(C(=O)O)c1I.CC(=O)N(C)c1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I.CC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I.CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)[O-].Nc1c(I)c(N)c(I)c(C(=O)O)c1I.Nc1c(I)cc(I)c(C(=O)O)c1I.O=C(O)c1c(I)c(I)cc(I)c1I.O=C(O)c1c(I)cc(I)cc1I.O=C(O)c1c(I)ccc(I)c1I.O=C(O)c1c(I)ccc(I)c1O.O=C(O)c1c(O)c(I)cc(I)c1I.O=C(O)c1ccc(I)cc1.O=C(O)c1cccc(I)c1.O=C(O)c1ccccc1I.O=C([O-])CCCI.O=C([O-])CCI.O=C([O-])CI.

What is the InChIKey of 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid?

The InChIKey is FNLITXVHKWGNIK-UHFFFAOYSA-J. The full InChI is InChI=1S/C13H13I3N2O4.C13H12I3NO4.C13H11I3O4.C11H12I3NO2.C9H6I3NO3.C7H2I4O2.C7H5I3N2O2.C7H4I3NO2.C7H3I3O3.2C7H3I3O2.C7H4I2O3.3C7H5IO2.C4H7IO2.C3H5IO2.C2H3IO2/c1-5(19)17(3)11-8(14)7(13(21)22)9(15)12(10(11)16)18(4)6(2)20;1-5(18)4-7-9(14)8(13(20)21)11(16)12(10(7)15)17(3)6(2)19;1-5(17)3-7-10(14)8(4-6(2)18)12(16)9(11(7)15)13(19)20;1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14;1-2(14)3-5(10)4(9(15)16)7(12)8(13)6(3)11;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-2-1(7(13)14)3(9)6(12)4(10)5(2)11;8-2-1-3(9)6(11)5(10)4(2)7(12)13;8-2-1-3(9)6(11)4(5(2)10)7(12)13;8-3-1-4(9)6(7(11)12)5(10)2-3;2*8-3-1-2-4(9)6(10)5(3)7(11)12;8-6-3-1-5(2-4-6)7(9)10;8-6-3-1-2-5(4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;5-3-1-2-4(6)7;4-2-1-3(5)6;3-1-2(4)5/h1-4H3,(H,21,22);4H2,1-3H3,(H,20,21);3-4H2,1-2H3,(H,19,20);4-5H,2-3,15H2,1H3,(H,16,17);13H2,1H3,(H,15,16);1H,(H,12,13);11-12H2,(H,13,14);1H,11H2,(H,12,13);1,11H,(H,12,13);2*1-2H,(H,11,12);1-2,10H,(H,11,12);3*1-4H,(H,9,10);1-3H2,(H,6,7);1-2H2,(H,5,6);1H2,(H,4,5)/p-4.

What are the key properties of 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid?

3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid has a molecular weight of 7924.33 g/mol, XLogP of 40.52, 34 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-5-amino-2,4,6-triiodobenzoic acid;3-[acetyl(methyl)amino]-2,4,6-triiodo-5-(2-oxopropyl)benzoic acid;3-amino-2,4,6-triiodobenzoic acid;2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate;3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid;3,5-diamino-2,4,6-triiodobenzoic acid;2-hydroxy-3,6-diiodobenzoic acid;2-hydroxy-3,5,6-triiodobenzoic acid;2-iodoacetate;2-iodobenzoic acid;3-iodobenzoic acid;4-iodobenzoic acid;4-iodobutanoate;3-iodopropanoate;2,3,5,6-tetraiodobenzoic acid;2,3,6-triiodobenzoic acid;2,4,6-triiodobenzoic acid;2,4,6-triiodo-3,5-bis(2-oxopropyl)benzoic acid is sourced from PubChem (CID 158085381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).