trimethyl-[3-(octadecanoylamino)propyl]azanium chloride

C24H51ClN2O — CID 3015139

IUPACtrimethyl-[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C24H50N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4;/h5-23H2,1-4H3;1H
InChIKeyMBNPWFXZGJXGFP-UHFFFAOYSA-N
MW419.14 g/mol
LogP3.46
Rot. Bonds20

About trimethyl-[3-(octadecanoylamino)propyl]azanium chloride

trimethyl-[3-(octadecanoylamino)propyl]azanium chloride (PubChem CID 3015139) has the molecular formula C24H51ClN2O and a molecular weight of 419.14 g/mol. Its IUPAC name is trimethyl-[3-(octadecanoylamino)propyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[3-(octadecanoylamino)propyl]azanium chloride
PubChem CID3015139
Molecular FormulaC24H51ClN2O
Molecular Weight419.14 g/mol
Exact Mass418.37
IUPAC Nametrimethyl-[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C24H50N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4;/h5-23H2,1-4H3;1H
InChIKeyMBNPWFXZGJXGFP-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(docosanoylamino)propyl-triethylazanium chloride
CID 175534194
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
hexadecyl-dimethyl-[2-oxo-2-[3-(trimethylazaniumyl)propylamino]ethyl]azanium dichloride
CID 139878253
3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
CID 170027520
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The IUPAC name of trimethyl-[3-(octadecanoylamino)propyl]azanium chloride (CID 3015139) is trimethyl-[3-(octadecanoylamino)propyl]azanium chloride.
What is the SMILES notation for trimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The canonical SMILES for trimethyl-[3-(octadecanoylamino)propyl]azanium chloride is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
The InChIKey is MBNPWFXZGJXGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)25-22-20-23-26(2,3)4;/h5-23H2,1-4H3;1H.
What are the key properties of trimethyl-[3-(octadecanoylamino)propyl]azanium chloride?
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride has a molecular weight of 419.14 g/mol, XLogP of 3.46, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(octadecanoylamino)propyl]azanium chloride is sourced from PubChem (CID 3015139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).