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

C12H13I3N2O2 — CID 23615962

IUPAC3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid
SMILESCN(C)/C=N/C(CC(=O)O)c1c(I)cc(I)cc1I
InChIInChI=1S/C12H13I3N2O2/c1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15/h3-4,6,10H,5H2,1-2H3,(H,18,19)/b16-6+
InChIKeyNSDNOKDOEOIMLH-OMCISZLKSA-N
MW597.96 g/mol
LogP3.61
Rot. Bonds5

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

3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid (PubChem CID 23615962) has the molecular formula C12H13I3N2O2 and a molecular weight of 597.96 g/mol. Its IUPAC name is 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid.

Molecular Properties

Compound Name3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid
PubChem CID23615962
Molecular FormulaC12H13I3N2O2
Molecular Weight597.96 g/mol
Exact Mass597.81
IUPAC Name3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid
SMILESCN(C)/C=N/C(CC(=O)O)c1c(I)cc(I)cc1I
InChIInChI=1S/C12H13I3N2O2/c1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15/h3-4,6,10H,5H2,1-2H3,(H,18,19)/b16-6+
InChIKeyNSDNOKDOEOIMLH-OMCISZLKSA-N
XLogP3.61
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 ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid?
The IUPAC name of 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid (CID 23615962) is 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid.
What is the SMILES notation for 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid?
The canonical SMILES for 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid is CN(C)/C=N/C(CC(=O)O)c1c(I)cc(I)cc1I.
What is the InChIKey of 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid?
The InChIKey is NSDNOKDOEOIMLH-OMCISZLKSA-N. The full InChI is InChI=1S/C12H13I3N2O2/c1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15/h3-4,6,10H,5H2,1-2H3,(H,18,19)/b16-6+.
What are the key properties of 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid?
3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid has a molecular weight of 597.96 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid is sourced from PubChem (CID 23615962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).