trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride

C16H24ClNO — CID 161017338

IUPACtrimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
SMILESC=C(C)C(=O)CCC(c1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C16H24NO.ClH/c1-13(2)16(18)12-11-15(17(3,4)5)14-9-7-6-8-10-14;/h6-10,15H,1,11-12H2,2-5H3;1H/q+1;/p-1
InChIKeyTXWZATIRYKSUNU-UHFFFAOYSA-M
MW281.83 g/mol
LogP0.36
Rot. Bonds6

About trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride

trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride (PubChem CID 161017338) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
PubChem CID161017338
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Nametrimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
SMILESC=C(C)C(=O)CCC(c1ccccc1)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C16H24NO.ClH/c1-13(2)16(18)12-11-15(17(3,4)5)14-9-7-6-8-10-14;/h6-10,15H,1,11-12H2,2-5H3;1H/q+1;/p-1
InChIKeyTXWZATIRYKSUNU-UHFFFAOYSA-M
XLogP0.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

6-amino-2-methyl-6-phenylhex-1-en-3-one
CID 116570824
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CID 173013341
trimethyl(1-phenyloctadecyl)azanium chloride
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2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide
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trimethyl(1-phenyloctadecyl)azanium
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CID 160638485
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
CID 15667859
[(4-methyl-1-phenylpent-4-enyl)amino] 2,3,4,5,6-pentafluorobenzoate
CID 177395774
3-methyl-2-methylidene-1-phenylbut-3-en-1-ol
CID 12507780
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240

Frequently Asked Questions

What is the IUPAC name of trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride?
The IUPAC name of trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride (CID 161017338) is trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride.
What is the SMILES notation for trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride?
The canonical SMILES for trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride is C=C(C)C(=O)CCC(c1ccccc1)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride?
The InChIKey is TXWZATIRYKSUNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24NO.ClH/c1-13(2)16(18)12-11-15(17(3,4)5)14-9-7-6-8-10-14;/h6-10,15H,1,11-12H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride?
trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride has a molecular weight of 281.83 g/mol, XLogP of 0.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride is sourced from PubChem (CID 161017338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).