3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride

C9H20ClNO3 — CID 174370633

IUPAC3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride
SMILESC=C(O)COOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H19NO3.ClH/c1-9(11)8-13-12-7-5-6-10(2,3)4;/h1,5-8H2,2-4H3;1H
InChIKeyDCVQWDXAKHYXRZ-UHFFFAOYSA-N
MW225.72 g/mol
LogP-1.89
Rot. Bonds7

About 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride

3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride (PubChem CID 174370633) has the molecular formula C9H20ClNO3 and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride
PubChem CID174370633
Molecular FormulaC9H20ClNO3
Molecular Weight225.72 g/mol
Exact Mass225.11
IUPAC Name3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride
SMILESC=C(O)COOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H19NO3.ClH/c1-9(11)8-13-12-7-5-6-10(2,3)4;/h1,5-8H2,2-4H3;1H
InChIKeyDCVQWDXAKHYXRZ-UHFFFAOYSA-N
XLogP-1.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 5-1.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-(2-methylprop-2-enoxy)propyl]azanium
CID 88729862
trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
CID 160777971
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
trimethyl-[3-(2-methylprop-1-enoxy)propyl]azanium chloride
CID 172695546
2-(2-hydroxyethylperoxy)ethyl-trimethylazanium chloride
CID 166692262
3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
CID 157395192
methane;3-methoxypropyl(trimethyl)azanium
CID 159181056
trimethyl-[3-(methylideneamino)oxypropyl]azanium
CID 170430877
trimethyl-[22-(trimethylazaniumyl)docosyl]azanium dichloride
CID 71335073
3-(2-hydroxybut-2-enoyloxy)propyl-trimethylazanium bromide
CID 173034903
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
2-methylprop-1-ene;trimethyl-[3-(pentylamino)oxypropyl]azanium;chloride
CID 175372771

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride?
The IUPAC name of 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride (CID 174370633) is 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride.
What is the SMILES notation for 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride?
The canonical SMILES for 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride is C=C(O)COOCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride?
The InChIKey is DCVQWDXAKHYXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.ClH/c1-9(11)8-13-12-7-5-6-10(2,3)4;/h1,5-8H2,2-4H3;1H.
What are the key properties of 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride?
3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride has a molecular weight of 225.72 g/mol, XLogP of -1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride is sourced from PubChem (CID 174370633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).