3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid

C18H10I6N2O7 — CID 17477

💊View drug profile → ioglycamic acid
IUPAC3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid
SMILESO=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyFZDZULUFHNDEDJ-UHFFFAOYSA-N
MW1127.71 g/mol
LogP5.30
Rot. Bonds8

About 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid

3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid (PubChem CID 17477) has the molecular formula C18H10I6N2O7 and a molecular weight of 1127.71 g/mol. Its IUPAC name is 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid
PubChem CID17477
Molecular FormulaC18H10I6N2O7
Molecular Weight1127.71 g/mol
Exact Mass1127.48
IUPAC Name3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid
SMILESO=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIInChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyFZDZULUFHNDEDJ-UHFFFAOYSA-N
XLogP5.30
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.71
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Adipiodon
CID 3739
Acetrizoic Acid
CID 6806
Iotroxic Acid
CID 3740
Iodoxamic Acid
CID 35740
Iodipamide Sodium
CID 17478
Iotroxate meglumine
CID 119297
3-{[5-(ethoxycarbonyl)-5-methyl-2-oxo-1-phenyl-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
CID 3798521
Iotrioxide
CID 33634
3-[[2-(3-Methylbutoxy)acetyl]amino]benzoic acid
CID 666726
3-({3-[(Tetrahydro-2-furanylcarbonyl)amino]benzoyl}amino)benzoic acid
CID 2973251
(2-Benzamido-2-oxoethyl) 3-acetamidobenzoate
CID 7418253
Benzoic acid, 3-butyramido-2,4,6-triiodo-
CID 23572

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid (CID 17477) is 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid is O=C(COCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I.
What is the InChIKey of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid?
The InChIKey is FZDZULUFHNDEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10I6N2O7/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid?
3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid has a molecular weight of 1127.71 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 17477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).