trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride

C9H18ClNO3 — CID 23282203

IUPACtrimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OOC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO3.ClH/c1-7(2)9(11)13-12-8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1
InChIKeyCOXXELISPLFSKP-UHFFFAOYSA-M
MW223.70 g/mol
LogP-1.91
Rot. Bonds4

About trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride

trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride (PubChem CID 23282203) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride
PubChem CID23282203
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Nametrimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OOC(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C9H18NO3.ClH/c1-7(2)9(11)13-12-8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1
InChIKeyCOXXELISPLFSKP-UHFFFAOYSA-M
XLogP-1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 5-1.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride?
The IUPAC name of trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride (CID 23282203) is trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride is C=C(C)C(=O)OOC(C)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride?
The InChIKey is COXXELISPLFSKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO3.ClH/c1-7(2)9(11)13-12-8(3)10(4,5)6;/h8H,1H2,2-6H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride?
trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride has a molecular weight of 223.70 g/mol, XLogP of -1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-(2-methylprop-2-enoylperoxy)ethyl]azanium chloride is sourced from PubChem (CID 23282203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).