3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid

C19H23I3N2O6 — CID 11228016

IUPAC3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid
SMILESCCOC(=O)CCCCCN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C19H23I3N2O6/c1-4-30-12(27)8-6-5-7-9-24(11(3)26)18-15(21)13(19(28)29)14(20)17(16(18)22)23-10(2)25/h4-9H2,1-3H3,(H,23,25)(H,28,29)
InChIKeyJTBIMQXVEHDZOR-UHFFFAOYSA-N
MW756.11 g/mol
LogP4.63
Rot. Bonds10

About 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid

3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid (PubChem CID 11228016) has the molecular formula C19H23I3N2O6 and a molecular weight of 756.11 g/mol. Its IUPAC name is 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid
PubChem CID11228016
Molecular FormulaC19H23I3N2O6
Molecular Weight756.11 g/mol
Exact Mass755.87
IUPAC Name3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid
SMILESCCOC(=O)CCCCCN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChIInChI=1S/C19H23I3N2O6/c1-4-30-12(27)8-6-5-7-9-24(11(3)26)18-15(21)13(19(28)29)14(20)17(16(18)22)23-10(2)25/h4-9H2,1-3H3,(H,23,25)(H,28,29)
InChIKeyJTBIMQXVEHDZOR-UHFFFAOYSA-N
XLogP4.63
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.11
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-acetamido-N-acetyl-5-fluoroanilino)butanoate
CID 170597215
diethyl icosanedioate
CID 5058538
ethyl 7-(dimethylamino)heptanoate
CID 170069476
diethyl decanedioate;propanedioic acid
CID 174518023
diethyl hexanedioate
CID 160747628
methyl 6-(N-acetylanilino)hexanoate
CID 14219907
acetic acid;ethyl octanoate
CID 173135916
methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
CID 139237456
diethyl 2-[(3,5-diacetamido-2,4,6-triiodobenzoyl)amino]butanedioate
CID 54185975
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
23-ethoxy-23-oxotricosanoic acid
CID 67326593
sodium;diethyl decanedioate;hydride
CID 173076435

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid (CID 11228016) is 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid is CCOC(=O)CCCCCN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid?
The InChIKey is JTBIMQXVEHDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23I3N2O6/c1-4-30-12(27)8-6-5-7-9-24(11(3)26)18-15(21)13(19(28)29)14(20)17(16(18)22)23-10(2)25/h4-9H2,1-3H3,(H,23,25)(H,28,29).
What are the key properties of 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid?
3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid has a molecular weight of 756.11 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-5-[acetyl-(6-ethoxy-6-oxohexyl)amino]-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 11228016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).