trimethyl(2-phenylmethoxyethyl)azanium chloride

C12H20ClNO — CID 3026376

IUPACtrimethyl(2-phenylmethoxyethyl)azanium chloride
SMILESC[N+](C)(C)CCOCc1ccccc1.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3;1H/q+1;/p-1
InChIKeyQXZCJJDDXSVNFP-UHFFFAOYSA-M
MW229.75 g/mol
LogP-1.09
Rot. Bonds5

About trimethyl(2-phenylmethoxyethyl)azanium chloride

trimethyl(2-phenylmethoxyethyl)azanium chloride (PubChem CID 3026376) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is trimethyl(2-phenylmethoxyethyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(2-phenylmethoxyethyl)azanium chloride
PubChem CID3026376
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Nametrimethyl(2-phenylmethoxyethyl)azanium chloride
SMILESC[N+](C)(C)CCOCc1ccccc1.[Cl-]
InChIInChI=1S/C12H20NO.ClH/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3;1H/q+1;/p-1
InChIKeyQXZCJJDDXSVNFP-UHFFFAOYSA-M
XLogP-1.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(2-phenylmethoxyethyl)azanium chloride?
The IUPAC name of trimethyl(2-phenylmethoxyethyl)azanium chloride (CID 3026376) is trimethyl(2-phenylmethoxyethyl)azanium chloride.
What is the SMILES notation for trimethyl(2-phenylmethoxyethyl)azanium chloride?
The canonical SMILES for trimethyl(2-phenylmethoxyethyl)azanium chloride is C[N+](C)(C)CCOCc1ccccc1.[Cl-].
What is the InChIKey of trimethyl(2-phenylmethoxyethyl)azanium chloride?
The InChIKey is QXZCJJDDXSVNFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.ClH/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h4-8H,9-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-phenylmethoxyethyl)azanium chloride?
trimethyl(2-phenylmethoxyethyl)azanium chloride has a molecular weight of 229.75 g/mol, XLogP of -1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phenylmethoxyethyl)azanium chloride is sourced from PubChem (CID 3026376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).