3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid

C12H13I3N2O2 — CID 5241

IUPAC3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I
InChIInChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+
InChIKeyYQNFBOJPTAXAKV-OMCISZLKSA-N
MW597.96 g/mol
LogP3.74
Rot. Bonds5

About 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid

3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid (PubChem CID 5241) has the molecular formula C12H13I3N2O2 and a molecular weight of 597.96 g/mol. Its IUPAC name is 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
PubChem CID5241
Molecular FormulaC12H13I3N2O2
Molecular Weight597.96 g/mol
Exact Mass597.81
IUPAC Name3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I
InChIInChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+
InChIKeyYQNFBOJPTAXAKV-OMCISZLKSA-N
XLogP3.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.96
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Iopanoic Acid
CID 3735
Sodium Ipodate
CID 23671932
Ipodate Calcium
CID 14381
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaR)-
CID 6604220
3-Amino-2,4,6-triiodobenzenepropanoic acid
CID 14575
Biloptin
CID 16051997
sodium N-[3-(2-carboxybutyl)-2,4,6-triiodophenyl]butanimidate
CID 102248370
Calcium bis[3-[[(dimethylamino)methylene]amino]-3-(2,4,6-triiodophenyl)propionate]
CID 118856278
Benzenepropanoic acid, 3-amino-alpha-ethyl-2,4,6-triiodo-, (alphaS)-
CID 12304727
3-Amino-alpha-methyl-2,4,6-triiodohydrocinnamic acid
CID 21150385
beta-(3-Dimethylamino-methylenamino-2,4,6-trijodphenyl)-propionsaure
CID 129632196
3-(Dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid
CID 23615962

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid?
The IUPAC name of 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid (CID 5241) is 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid.
What is the SMILES notation for 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid?
The canonical SMILES for 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I.
What is the InChIKey of 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid?
The InChIKey is YQNFBOJPTAXAKV-OMCISZLKSA-N. The full InChI is InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/b16-6+.
What are the key properties of 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid?
3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid has a molecular weight of 597.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid is sourced from PubChem (CID 5241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).