triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride

C16H24ClNO — CID 15193812

IUPACtriethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
SMILESCC[N+](/C=C/C(=O)c1ccc(C)cc1)(CC)CC.[Cl-]
InChIInChI=1S/C16H24NO.ClH/c1-5-17(6-2,7-3)13-12-16(18)15-10-8-14(4)9-11-15;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1/b13-12+;
InChIKeyCOYQGPKETAHJQX-UEIGIMKUSA-M
MW281.83 g/mol
LogP0.57
Rot. Bonds6

About triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride

triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride (PubChem CID 15193812) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride.

Molecular Properties

Compound Nametriethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
PubChem CID15193812
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Nametriethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
SMILESCC[N+](/C=C/C(=O)c1ccc(C)cc1)(CC)CC.[Cl-]
InChIInChI=1S/C16H24NO.ClH/c1-5-17(6-2,7-3)13-12-16(18)15-10-8-14(4)9-11-15;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1/b13-12+;
InChIKeyCOYQGPKETAHJQX-UEIGIMKUSA-M
XLogP0.57
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 ≤ 50.57
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

[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2775391
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 142144913
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306

Frequently Asked Questions

What is the IUPAC name of triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride?
The IUPAC name of triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride (CID 15193812) is triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride.
What is the SMILES notation for triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride?
The canonical SMILES for triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride is CC[N+](/C=C/C(=O)c1ccc(C)cc1)(CC)CC.[Cl-].
What is the InChIKey of triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride?
The InChIKey is COYQGPKETAHJQX-UEIGIMKUSA-M. The full InChI is InChI=1S/C16H24NO.ClH/c1-5-17(6-2,7-3)13-12-16(18)15-10-8-14(4)9-11-15;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1/b13-12+;.
What are the key properties of triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride?
triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride has a molecular weight of 281.83 g/mol, XLogP of 0.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride is sourced from PubChem (CID 15193812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).