trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride

C15H22ClNO — CID 169084035

IUPACtrimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
SMILESC[N+](C)(C)CCCC(=O)C=Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22NO.ClH/c1-16(2,3)13-7-10-15(17)12-11-14-8-5-4-6-9-14;/h4-6,8-9,11-12H,7,10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyNIYHSXOGCQGLCK-UHFFFAOYSA-M
MW267.80 g/mol
LogP-0.24
Rot. Bonds6

About trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride

trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride (PubChem CID 169084035) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
PubChem CID169084035
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Nametrimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
SMILESC[N+](C)(C)CCCC(=O)C=Cc1ccccc1.[Cl-]
InChIInChI=1S/C15H22NO.ClH/c1-16(2,3)13-7-10-15(17)12-11-14-8-5-4-6-9-14;/h4-6,8-9,11-12H,7,10,13H2,1-3H3;1H/q+1;/p-1
InChIKeyNIYHSXOGCQGLCK-UHFFFAOYSA-M
XLogP-0.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 5-0.24
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

(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
2,8-dioxo-10-phenyldec-9-enoic acid
CID 166068161
(E)-9-amino-1-phenylnon-1-en-3-one
CID 140555712
2-methylidene-6-oxo-8-phenyloct-7-enoic acid
CID 54019623
[(E)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxohex-5-enyl]-trimethylazanium
CID 176756027
(1E,10E)-1-phenyldodeca-1,10-dien-7-yne-3,9-dione
CID 101384483
(7E)-2-methyl-6-oxo-8-phenyl-3-(2-phenylethenyl)octa-2,7-dienoic acid
CID 173175041
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754

Frequently Asked Questions

What is the IUPAC name of trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride?
The IUPAC name of trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride (CID 169084035) is trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride.
What is the SMILES notation for trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride?
The canonical SMILES for trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride is C[N+](C)(C)CCCC(=O)C=Cc1ccccc1.[Cl-].
What is the InChIKey of trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride?
The InChIKey is NIYHSXOGCQGLCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO.ClH/c1-16(2,3)13-7-10-15(17)12-11-14-8-5-4-6-9-14;/h4-6,8-9,11-12H,7,10,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride?
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride has a molecular weight of 267.80 g/mol, XLogP of -0.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride is sourced from PubChem (CID 169084035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).