sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

C12H12I3N2NaO2 — CID 23671932

IUPACsodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]
InChIInChI=1S/C12H13I3N2O2.Na/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);/q;+1/p-1/b16-6+;
InChIKeyZFHZUGUCWJVEQC-FPUQOWELSA-M
MW619.94 g/mol
LogP-0.59
Rot. Bonds5

About sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate

sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (PubChem CID 23671932) has the molecular formula C12H12I3N2NaO2 and a molecular weight of 619.94 g/mol. Its IUPAC name is sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
PubChem CID23671932
Molecular FormulaC12H12I3N2NaO2
Molecular Weight619.94 g/mol
Exact Mass619.79
IUPAC Namesodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate
SMILESCN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+]
InChIInChI=1S/C12H13I3N2O2.Na/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);/q;+1/p-1/b16-6+;
InChIKeyZFHZUGUCWJVEQC-FPUQOWELSA-M
XLogP-0.59
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.94
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The IUPAC name of sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate (CID 23671932) is sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate.
What is the SMILES notation for sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The canonical SMILES for sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)[O-])c1I.[Na+].
What is the InChIKey of sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
The InChIKey is ZFHZUGUCWJVEQC-FPUQOWELSA-M. The full InChI is InChI=1S/C12H13I3N2O2.Na/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);/q;+1/p-1/b16-6+;.
What are the key properties of sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate?
sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate has a molecular weight of 619.94 g/mol, XLogP of -0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoate is sourced from PubChem (CID 23671932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).