2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide

C17H19IN3O2- — CID 20831759

IUPAC2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
SMILESCCN(CC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1.[I-]
InChIInChI=1S/C17H19N3O2.HI/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22;/h5-12H,3-4H2,1-2H3,(H,21,22);1H/p-1/b19-18+;
InChIKeyUQONODQYGDMLLY-LTRPLHCISA-M
MW424.26 g/mol
LogP1.65
Rot. Bonds6

About 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide

2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide (PubChem CID 20831759) has the molecular formula C17H19IN3O2- and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
PubChem CID20831759
Molecular FormulaC17H19IN3O2-
Molecular Weight424.26 g/mol
Exact Mass424.05
IUPAC Name2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
SMILESCCN(CC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1.[I-]
InChIInChI=1S/C17H19N3O2.HI/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22;/h5-12H,3-4H2,1-2H3,(H,21,22);1H/p-1/b19-18+;
InChIKeyUQONODQYGDMLLY-LTRPLHCISA-M
XLogP1.65
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663
2-[[4-[cyanomethyl(ethyl)amino]phenyl]diazenyl]-4-(dihydroxymethyl)benzoic acid
CID 91094447
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
4-benzylphenol;2-[(4-hydroxyphenyl)diazenyl]benzoic acid;4-phenyldiazenylphenol
CID 159605482
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
2-[(4-acetyloxyphenyl)diazenyl]benzoic acid;[4-[[2-(butylcarbamoyl)phenyl]diazenyl]phenyl] acetate;N-butyl-2-[[4-(dimethylamino)phenyl]diazenyl]benzamide;2-[[4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 164992484
4-(dihydroxymethyl)-2-[[4-[ethyl(methyl)amino]phenyl]diazenyl]benzoic acid
CID 23517572
2-[[2-chloro-4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 11093530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide?
The IUPAC name of 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide (CID 20831759) is 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide is CCN(CC)c1ccc(/N=N/c2ccccc2C(=O)O)cc1.[I-].
What is the InChIKey of 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide?
The InChIKey is UQONODQYGDMLLY-LTRPLHCISA-M. The full InChI is InChI=1S/C17H19N3O2.HI/c1-3-20(4-2)14-11-9-13(10-12-14)18-19-16-8-6-5-7-15(16)17(21)22;/h5-12H,3-4H2,1-2H3,(H,21,22);1H/p-1/b19-18+;.
What are the key properties of 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide?
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide has a molecular weight of 424.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide is sourced from PubChem (CID 20831759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).