diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide

C13H21BrINO — CID 137375798

IUPACdiethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide
SMILESCC[N+](CC)(CCO)Cc1ccc(I)cc1.[Br-]
InChIInChI=1S/C13H21INO.BrH/c1-3-15(4-2,9-10-16)11-12-5-7-13(14)8-6-12;/h5-8,16H,3-4,9-11H2,1-2H3;1H/q+1;/p-1
InChIKeyYAUPEJBFYRSGCO-UHFFFAOYSA-M
MW414.13 g/mol
LogP-0.36
Rot. Bonds6

About diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide

diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide (PubChem CID 137375798) has the molecular formula C13H21BrINO and a molecular weight of 414.13 g/mol. Its IUPAC name is diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide.

Molecular Properties

Compound Namediethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide
PubChem CID137375798
Molecular FormulaC13H21BrINO
Molecular Weight414.13 g/mol
Exact Mass412.99
IUPAC Namediethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide
SMILESCC[N+](CC)(CCO)Cc1ccc(I)cc1.[Br-]
InChIInChI=1S/C13H21INO.BrH/c1-3-15(4-2,9-10-16)11-12-5-7-13(14)8-6-12;/h5-8,16H,3-4,9-11H2,1-2H3;1H/q+1;/p-1
InChIKeyYAUPEJBFYRSGCO-UHFFFAOYSA-M
XLogP-0.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.13
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide?
The IUPAC name of diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide (CID 137375798) is diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide.
What is the SMILES notation for diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide?
The canonical SMILES for diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide is CC[N+](CC)(CCO)Cc1ccc(I)cc1.[Br-].
What is the InChIKey of diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide?
The InChIKey is YAUPEJBFYRSGCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21INO.BrH/c1-3-15(4-2,9-10-16)11-12-5-7-13(14)8-6-12;/h5-8,16H,3-4,9-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide?
diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide has a molecular weight of 414.13 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(2-hydroxyethyl)-[(4-iodophenyl)methyl]azanium bromide is sourced from PubChem (CID 137375798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).