3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium

C30H61N2O2+ — CID 162027110

IUPAC3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(C)=O
InChIInChI=1S/C30H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30(34)31-26-24-27-32(3,4)28-29(2)33/h5-28H2,1-4H3/p+1
InChIKeyOAFZASDQFSASOI-UHFFFAOYSA-O
MW481.83 g/mol
LogP7.98
Rot. Bonds26

About 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium

3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium (PubChem CID 162027110) has the molecular formula C30H61N2O2+ and a molecular weight of 481.83 g/mol. Its IUPAC name is 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium.

Molecular Properties

Compound Name3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
PubChem CID162027110
Molecular FormulaC30H61N2O2+
Molecular Weight481.83 g/mol
Exact Mass481.47
IUPAC Name3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(C)=O
InChIInChI=1S/C30H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30(34)31-26-24-27-32(3,4)28-29(2)33/h5-28H2,1-4H3/p+1
InChIKeyOAFZASDQFSASOI-UHFFFAOYSA-O
XLogP7.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.83
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384

Frequently Asked Questions

What is the IUPAC name of 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium?
The IUPAC name of 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium (CID 162027110) is 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium.
What is the SMILES notation for 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium?
The canonical SMILES for 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium is CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(C)=O.
What is the InChIKey of 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium?
The InChIKey is OAFZASDQFSASOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H60N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-30(34)31-26-24-27-32(3,4)28-29(2)33/h5-28H2,1-4H3/p+1.
What are the key properties of 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium?
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium has a molecular weight of 481.83 g/mol, XLogP of 7.98, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium is sourced from PubChem (CID 162027110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).