(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium

C27H52NO4+ — CID 175079884

IUPAC(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OC(C)=O)C(C)=O
InChIInChI=1S/C27H52NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)27(24(2)29,32-25(3)30)23-28(4,5)6/h7-23H2,1-6H3/q+1
InChIKeyNUWKMRZDBNGPLL-UHFFFAOYSA-N
MW454.72 g/mol
LogP6.41
Rot. Bonds21

About (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium

(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium (PubChem CID 175079884) has the molecular formula C27H52NO4+ and a molecular weight of 454.72 g/mol. Its IUPAC name is (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium
PubChem CID175079884
Molecular FormulaC27H52NO4+
Molecular Weight454.72 g/mol
Exact Mass454.39
IUPAC Name(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OC(C)=O)C(C)=O
InChIInChI=1S/C27H52NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)27(24(2)29,32-25(3)30)23-28(4,5)6/h7-23H2,1-6H3/q+1
InChIKeyNUWKMRZDBNGPLL-UHFFFAOYSA-N
XLogP6.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[18,20-dioxo-19-[(trimethylazaniumyl)methyl]heptatriacont-9-en-19-yl]oxyphosphanide
CID 173038848
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-pentadecanoylheptadecyl]-trimethylazanium
CID 175843590
[2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-oxo-2-tetracosanoylhexacosyl]-trimethylazanium
CID 175852884
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
CID 139920215
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
9-octyloctadecan-9-yl acetate
CID 87256953
13-dodecylpentacosan-13-yl acetate
CID 57064481
[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
CID 145159415
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
decanoyl 2-hexyl-2-octanoyloxy-3-oxodecanoate
CID 170556668

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium?
The IUPAC name of (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium (CID 175079884) is (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium.
What is the SMILES notation for (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium?
The canonical SMILES for (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium is CCCCCCCCCCCCCCCCCC(=O)C(C[N+](C)(C)C)(OC(C)=O)C(C)=O.
What is the InChIKey of (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium?
The InChIKey is NUWKMRZDBNGPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(31)27(24(2)29,32-25(3)30)23-28(4,5)6/h7-23H2,1-6H3/q+1.
What are the key properties of (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium?
(2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium has a molecular weight of 454.72 g/mol, XLogP of 6.41, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-acetyloxy-3-oxoicosyl)-trimethylazanium is sourced from PubChem (CID 175079884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).