2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide

C14H23BrINO2 — CID 137375823

IUPAC2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCOc1ccccc1I.[Br-]
InChIInChI=1S/C14H23INO2.BrH/c1-16(2,10-11-17)9-5-6-12-18-14-8-4-3-7-13(14)15;/h3-4,7-8,17H,5-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyKYRLKJOXSHNKOW-UHFFFAOYSA-M
MW444.15 g/mol
LogP-0.48
Rot. Bonds8

About 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide

2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide (PubChem CID 137375823) has the molecular formula C14H23BrINO2 and a molecular weight of 444.15 g/mol. Its IUPAC name is 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide
PubChem CID137375823
Molecular FormulaC14H23BrINO2
Molecular Weight444.15 g/mol
Exact Mass443.00
IUPAC Name2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCOc1ccccc1I.[Br-]
InChIInChI=1S/C14H23INO2.BrH/c1-16(2,10-11-17)9-5-6-12-18-14-8-4-3-7-13(14)15;/h3-4,7-8,17H,5-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyKYRLKJOXSHNKOW-UHFFFAOYSA-M
XLogP-0.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 63530624
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CID 43479699
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CID 171348430
2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide
CID 137375610
2-hydroxyethyl-[7-[2-hydroxyethyl(dimethyl)azaniumyl]heptyl]-dimethylazanium
CID 153362920
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
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11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
3-(2-iodophenoxy)propanal
CID 63039119
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
4-[2-(2-iodophenoxy)ethyl]aniline
CID 43519777
1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269003

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide?
The IUPAC name of 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide (CID 137375823) is 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide is C[N+](C)(CCO)CCCCOc1ccccc1I.[Br-].
What is the InChIKey of 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide?
The InChIKey is KYRLKJOXSHNKOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H23INO2.BrH/c1-16(2,10-11-17)9-5-6-12-18-14-8-4-3-7-13(14)15;/h3-4,7-8,17H,5-6,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide?
2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide has a molecular weight of 444.15 g/mol, XLogP of -0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide is sourced from PubChem (CID 137375823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).