[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium

C33H58NO3+ — CID 160753072

IUPAC[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C33H58NO3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)37-26-25-34(7-2,8-3)28-31(35)27-32-29(4)22-21-23-30(32)5/h21-23H,6-20,24-28H2,1-5H3/q+1
InChIKeySTLHPXRLFBLZRE-UHFFFAOYSA-N
MW516.83 g/mol
LogP8.30
Rot. Bonds23

About [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium

[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium (PubChem CID 160753072) has the molecular formula C33H58NO3+ and a molecular weight of 516.83 g/mol. Its IUPAC name is [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium.

Molecular Properties

Compound Name[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium
PubChem CID160753072
Molecular FormulaC33H58NO3+
Molecular Weight516.83 g/mol
Exact Mass516.44
IUPAC Name[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C33H58NO3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)37-26-25-34(7-2,8-3)28-31(35)27-32-29(4)22-21-23-30(32)5/h21-23H,6-20,24-28H2,1-5H3/q+1
InChIKeySTLHPXRLFBLZRE-UHFFFAOYSA-N
XLogP8.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)undecan-2-one
CID 115792441
2-dodecanoyloxyethyl-diethyl-tetradecylazanium chloride
CID 14625534
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
[2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(2-nonoxycarbonyloxyethyl)azanium
CID 130180090
2-decoxycarbonyloxyethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium
CID 130180537
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
nonadecyl 8-[4-hexyl-2-(8-nonadecoxy-8-oxooctyl)-3-octylphenyl]octanoate
CID 71368657
2-(2-dodecanoyloxyethoxy)ethyl-dodecyl-diethylazanium
CID 45110851
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium?
The IUPAC name of [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium (CID 160753072) is [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium.
What is the SMILES notation for [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium?
The canonical SMILES for [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium is CCCCCCCCCCCCCCCC(=O)OCC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C.
What is the InChIKey of [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium?
The InChIKey is STLHPXRLFBLZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58NO3/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-24-33(36)37-26-25-34(7-2,8-3)28-31(35)27-32-29(4)22-21-23-30(32)5/h21-23H,6-20,24-28H2,1-5H3/q+1.
What are the key properties of [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium?
[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium has a molecular weight of 516.83 g/mol, XLogP of 8.30, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylphenyl)-2-oxopropyl]-diethyl-(2-hexadecanoyloxyethyl)azanium is sourced from PubChem (CID 160753072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).