trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride

C11H22ClNO2 — CID 22327705

IUPACtrimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22NO2.ClH/c1-10(2)11(13)14-9-7-6-8-12(3,4)5;/h1,6-9H2,2-5H3;1H/q+1;/p-1
InChIKeyAOUXCXXWFABGTK-UHFFFAOYSA-M
MW235.75 g/mol
LogP-1.40
Rot. Bonds6

About trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride

trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride (PubChem CID 22327705) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride
PubChem CID22327705
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nametrimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride
SMILESC=C(C)C(=O)OCCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C11H22NO2.ClH/c1-10(2)11(13)14-9-7-6-8-12(3,4)5;/h1,6-9H2,2-5H3;1H/q+1;/p-1
InChIKeyAOUXCXXWFABGTK-UHFFFAOYSA-M
XLogP-1.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride?
The IUPAC name of trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride (CID 22327705) is trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride.
What is the SMILES notation for trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride?
The canonical SMILES for trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride is C=C(C)C(=O)OCCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride?
The InChIKey is AOUXCXXWFABGTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22NO2.ClH/c1-10(2)11(13)14-9-7-6-8-12(3,4)5;/h1,6-9H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride?
trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride has a molecular weight of 235.75 g/mol, XLogP of -1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(2-methylprop-2-enoyloxy)butyl]azanium chloride is sourced from PubChem (CID 22327705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).