trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride

C15H22ClNO2 — CID 23459285

IUPACtrimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
SMILESCc1ccc(/C=C/C(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C15H22NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15(17)18-12-11-16(2,3)4;/h5-10H,11-12H2,1-4H3;1H/q+1;/p-1/b10-9+;
InChIKeyJYIJKKXTVWOXFJ-RRABGKBLSA-M
MW283.80 g/mol
LogP-0.74
Rot. Bonds5

About trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride

trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride (PubChem CID 23459285) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
PubChem CID23459285
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nametrimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride
SMILESCc1ccc(/C=C/C(=O)OCC[N+](C)(C)C)cc1.[Cl-]
InChIInChI=1S/C15H22NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15(17)18-12-11-16(2,3)4;/h5-10H,11-12H2,1-4H3;1H/q+1;/p-1/b10-9+;
InChIKeyJYIJKKXTVWOXFJ-RRABGKBLSA-M
XLogP-0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride?
The IUPAC name of trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride (CID 23459285) is trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride is Cc1ccc(/C=C/C(=O)OCC[N+](C)(C)C)cc1.[Cl-].
What is the InChIKey of trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride?
The InChIKey is JYIJKKXTVWOXFJ-RRABGKBLSA-M. The full InChI is InChI=1S/C15H22NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15(17)18-12-11-16(2,3)4;/h5-10H,11-12H2,1-4H3;1H/q+1;/p-1/b10-9+;.
What are the key properties of trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride?
trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride has a molecular weight of 283.80 g/mol, XLogP of -0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(E)-3-(4-methylphenyl)prop-2-enoyl]oxyethyl]azanium chloride is sourced from PubChem (CID 23459285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).