2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide

C16H26BrIN2O4 — CID 137375610

IUPAC2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCCCOc1ccc(I)c([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C16H26IN2O4.BrH/c1-19(2,10-11-20)9-5-3-4-6-12-23-14-7-8-15(17)16(13-14)18(21)22;/h7-8,13,20H,3-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDONHLDFNHQSVEF-UHFFFAOYSA-M
MW517.20 g/mol
LogP0.21
Rot. Bonds11

About 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide

2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide (PubChem CID 137375610) has the molecular formula C16H26BrIN2O4 and a molecular weight of 517.20 g/mol. Its IUPAC name is 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide
PubChem CID137375610
Molecular FormulaC16H26BrIN2O4
Molecular Weight517.20 g/mol
Exact Mass516.01
IUPAC Name2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide
SMILESC[N+](C)(CCO)CCCCCCOc1ccc(I)c([N+](=O)[O-])c1.[Br-]
InChIInChI=1S/C16H26IN2O4.BrH/c1-19(2,10-11-20)9-5-3-4-6-12-23-14-7-8-15(17)16(13-14)18(21)22;/h7-8,13,20H,3-6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyDONHLDFNHQSVEF-UHFFFAOYSA-M
XLogP0.21
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl-[4-(2-iodophenoxy)butyl]-dimethylazanium bromide
CID 137375823
4-(4-iodo-3-nitrophenoxy)-1-(4-methoxy-2-nitrophenyl)-2-methylbutan-1-ol
CID 87274541
bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
CID 10758094
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
[5-[3-(4-methylphenoxy)propoxy]-2-nitrophenyl]methanol
CID 135019688
11-[6-(11-hydroxyundecoxy)naphthalen-2-yl]oxyundecan-1-ol
CID 86182037
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
2-[4-(2-methoxyethoxy)-2-nitroanilino]ethanol
CID 19851150
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-heptoxy-2-nitrobenzonitrile
CID 115501456
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
2-fluoro-4-(4-methoxybutoxy)-1-nitrobenzene
CID 115777007

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide?
The IUPAC name of 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide (CID 137375610) is 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide.
What is the SMILES notation for 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide?
The canonical SMILES for 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide is C[N+](C)(CCO)CCCCCCOc1ccc(I)c([N+](=O)[O-])c1.[Br-].
What is the InChIKey of 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide?
The InChIKey is DONHLDFNHQSVEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26IN2O4.BrH/c1-19(2,10-11-20)9-5-3-4-6-12-23-14-7-8-15(17)16(13-14)18(21)22;/h7-8,13,20H,3-6,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide?
2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide has a molecular weight of 517.20 g/mol, XLogP of 0.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[6-(4-iodo-3-nitrophenoxy)hexyl]-dimethylazanium bromide is sourced from PubChem (CID 137375610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).