[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide

C21H23BrClNO — CID 146050956

IUPAC[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C21H23ClNO.BrH/c1-3-23(4-2,16-8-11-18-9-6-5-7-10-18)17-21(24)19-12-14-20(22)15-13-19;/h5-7,9-10,12-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyKNQOPHFEHWGNIG-UHFFFAOYSA-M
MW420.78 g/mol
LogP1.43
Rot. Bonds6

About [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide

[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide (PubChem CID 146050956) has the molecular formula C21H23BrClNO and a molecular weight of 420.78 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide
PubChem CID146050956
Molecular FormulaC21H23BrClNO
Molecular Weight420.78 g/mol
Exact Mass419.07
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide
SMILESCC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C21H23ClNO.BrH/c1-3-23(4-2,16-8-11-18-9-6-5-7-10-18)17-21(24)19-12-14-20(22)15-13-19;/h5-7,9-10,12-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1
InChIKeyKNQOPHFEHWGNIG-UHFFFAOYSA-M
XLogP1.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium
CID 46499959
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
CID 90476113
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
2-(4-chlorophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51325787
benzenecarbothioic S-acid;4-chlorobenzenecarbothioic S-acid;prop-1-ynylbenzene
CID 175437974
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
triethyl-(2-naphthalen-2-yl-2-oxoethyl)azanium
CID 130452133
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
(2E)-2-benzylidene-1-(4-chlorophenyl)-4-phenylbut-3-yn-1-one
CID 44632248
4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide (CID 146050956) is [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide is CC[N+](CC)(CC#Cc1ccccc1)CC(=O)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide?
The InChIKey is KNQOPHFEHWGNIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23ClNO.BrH/c1-3-23(4-2,16-8-11-18-9-6-5-7-10-18)17-21(24)19-12-14-20(22)15-13-19;/h5-7,9-10,12-15H,3-4,16-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide?
[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide has a molecular weight of 420.78 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide is sourced from PubChem (CID 146050956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).