trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium

C18H30NO2+ — CID 15219069

IUPACtrimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
SMILESCC(C)Cc1ccc(C(C)C(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C18H30NO2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3/q+1
InChIKeyYCSSAISHORSXBR-UHFFFAOYSA-N
MW292.44 g/mol
LogP3.24
Rot. Bonds7

About trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium

trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium (PubChem CID 15219069) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
PubChem CID15219069
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Nametrimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium
SMILESCC(C)Cc1ccc(C(C)C(=O)OCC[N+](C)(C)C)cc1
InChIInChI=1S/C18H30NO2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3/q+1
InChIKeyYCSSAISHORSXBR-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
3-bromopropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 11727156
but-3-enyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 175830731
octyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 15274994
2-(diethylamino)ethyl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 135390819
(5-methyl-4-oxohexyl) 2-[4-(2-methylpropyl)phenyl]propanoate;vanadium
CID 143892618
trimethyl-[3-[[(2R)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]propyl]azanium
CID 10274425
Ibuprofen (sodium)
CID 45052535
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
(2-hydrazinyl-2-oxoethyl) (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 70810306

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium?
The IUPAC name of trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium (CID 15219069) is trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium is CC(C)Cc1ccc(C(C)C(=O)OCC[N+](C)(C)C)cc1.
What is the InChIKey of trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium?
The InChIKey is YCSSAISHORSXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO2/c1-14(2)13-16-7-9-17(10-8-16)15(3)18(20)21-12-11-19(4,5)6/h7-10,14-15H,11-13H2,1-6H3/q+1.
What are the key properties of trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium?
trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium has a molecular weight of 292.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethyl]azanium is sourced from PubChem (CID 15219069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).