2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide

C11H17BrINO — CID 137375700

IUPAC2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)Cc1ccc(I)cc1.[Br-]
InChIInChI=1S/C11H17INO.BrH/c1-13(2,7-8-14)9-10-3-5-11(12)6-4-10;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyWIAYQTVLBXQCBC-UHFFFAOYSA-M
MW386.07 g/mol
LogP-1.14
Rot. Bonds4

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

2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide (PubChem CID 137375700) has the molecular formula C11H17BrINO and a molecular weight of 386.07 g/mol. Its IUPAC name is 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide
PubChem CID137375700
Molecular FormulaC11H17BrINO
Molecular Weight386.07 g/mol
Exact Mass384.95
IUPAC Name2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)Cc1ccc(I)cc1.[Br-]
InChIInChI=1S/C11H17INO.BrH/c1-13(2,7-8-14)9-10-3-5-11(12)6-4-10;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1
InChIKeyWIAYQTVLBXQCBC-UHFFFAOYSA-M
XLogP-1.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.07
LogP ≤ 5-1.14
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 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide?
The IUPAC name of 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide (CID 137375700) is 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide is C[N+](C)(CCO)Cc1ccc(I)cc1.[Br-].
What is the InChIKey of 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide?
The InChIKey is WIAYQTVLBXQCBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17INO.BrH/c1-13(2,7-8-14)9-10-3-5-11(12)6-4-10;/h3-6,14H,7-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide?
2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide has a molecular weight of 386.07 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(4-iodophenyl)methyl]-dimethylazanium bromide is sourced from PubChem (CID 137375700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).