diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium

C25H53N2O+ — CID 10530088

IUPACdiethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27(4,6-2)7-3/h5-24H2,1-4H3/p+1
InChIKeyOAPBPDFSSPLBHU-UHFFFAOYSA-O
MW397.71 g/mol
LogP6.85
Rot. Bonds21

About diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium

diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium (PubChem CID 10530088) has the molecular formula C25H53N2O+ and a molecular weight of 397.71 g/mol. Its IUPAC name is diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
PubChem CID10530088
Molecular FormulaC25H53N2O+
Molecular Weight397.71 g/mol
Exact Mass397.42
IUPAC Namediethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CC)CC
InChIInChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27(4,6-2)7-3/h5-24H2,1-4H3/p+1
InChIKeyOAPBPDFSSPLBHU-UHFFFAOYSA-O
XLogP6.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.71
LogP ≤ 56.85
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

2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium (CID 10530088) is diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium is CCCCCCCCCCCCCCCCCC(=O)NCC[N+](C)(CC)CC.
What is the InChIKey of diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium?
The InChIKey is OAPBPDFSSPLBHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52N2O/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(28)26-23-24-27(4,6-2)7-3/h5-24H2,1-4H3/p+1.
What are the key properties of diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium?
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium has a molecular weight of 397.71 g/mol, XLogP of 6.85, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium is sourced from PubChem (CID 10530088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).