dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium

C41H85N2O+ — CID 22757067

IUPACdimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(3,4)40-36-38-42-41(44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/p+1
InChIKeyIJIOTFRYTURWBG-UHFFFAOYSA-O
MW622.14 g/mol
LogP13.09
Rot. Bonds37

About dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium

dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium (PubChem CID 22757067) has the molecular formula C41H85N2O+ and a molecular weight of 622.14 g/mol. Its IUPAC name is dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium.

Molecular Properties

Compound Namedimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
PubChem CID22757067
Molecular FormulaC41H85N2O+
Molecular Weight622.14 g/mol
Exact Mass621.67
IUPAC Namedimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C41H84N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(3,4)40-36-38-42-41(44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/p+1
InChIKeyIJIOTFRYTURWBG-UHFFFAOYSA-O
XLogP13.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.14
LogP ≤ 513.09
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

3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
dimethyl-[3-(pentadecanoylamino)propyl]-(3-sulfopropyl)azanium
CID 101277874
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium?
The IUPAC name of dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium (CID 22757067) is dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium.
What is the SMILES notation for dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium?
The canonical SMILES for dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium?
The InChIKey is IJIOTFRYTURWBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H84N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(3,4)40-36-38-42-41(44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-40H2,1-4H3/p+1.
What are the key properties of dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium?
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium has a molecular weight of 622.14 g/mol, XLogP of 13.09, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium is sourced from PubChem (CID 22757067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).