trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride

C9H18ClNO3 — CID 160777971

IUPACtrimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
SMILESC=CC(=O)OOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO3.ClH/c1-5-9(11)13-12-8-6-7-10(2,3)4;/h5H,1,6-8H2,2-4H3;1H/q+1;/p-1
InChIKeySAEVUXSUJDTWDQ-UHFFFAOYSA-M
MW223.70 g/mol
LogP-2.25
Rot. Bonds6

About trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride

trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride (PubChem CID 160777971) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
PubChem CID160777971
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Nametrimethyl(3-prop-2-enoylperoxypropyl)azanium chloride
SMILESC=CC(=O)OOCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO3.ClH/c1-5-9(11)13-12-8-6-7-10(2,3)4;/h5H,1,6-8H2,2-4H3;1H/q+1;/p-1
InChIKeySAEVUXSUJDTWDQ-UHFFFAOYSA-M
XLogP-2.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

decyl prop-2-eneperoxoate
CID 151851991
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
CID 172827450
3-(2-hydroxybut-2-enoylperoxy)propyl-trimethylazanium fluoride
CID 157395192
butyl(trimethyl)azanium;methane;prop-2-enoyl chloride;trimethyl(3-prop-2-enoyloxypropyl)azanium
CID 161073914
ethyl prop-2-eneperoxoate
CID 18352416
3-(2-hydroxyprop-2-enylperoxy)propyl-trimethylazanium chloride
CID 174370633
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
2-prop-2-enoylperoxyethanesulfonic acid
CID 22666724
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
CID 172833896
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride?
The IUPAC name of trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride (CID 160777971) is trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride.
What is the SMILES notation for trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride?
The canonical SMILES for trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride is C=CC(=O)OOCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride?
The InChIKey is SAEVUXSUJDTWDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO3.ClH/c1-5-9(11)13-12-8-6-7-10(2,3)4;/h5H,1,6-8H2,2-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride?
trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride has a molecular weight of 223.70 g/mol, XLogP of -2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-prop-2-enoylperoxypropyl)azanium chloride is sourced from PubChem (CID 160777971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).