2-(heptanoylamino)ethyl-trimethylazanium

C12H27N2O+ — CID 101274918

IUPAC2-(heptanoylamino)ethyl-trimethylazanium
SMILESCCCCCCC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C12H26N2O/c1-5-6-7-8-9-12(15)13-10-11-14(2,3)4/h5-11H2,1-4H3/p+1
InChIKeyKUOFHEKDMNCTDF-UHFFFAOYSA-O
MW215.36 g/mol
LogP1.78
Rot. Bonds8

About 2-(heptanoylamino)ethyl-trimethylazanium

2-(heptanoylamino)ethyl-trimethylazanium (PubChem CID 101274918) has the molecular formula C12H27N2O+ and a molecular weight of 215.36 g/mol. Its IUPAC name is 2-(heptanoylamino)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(heptanoylamino)ethyl-trimethylazanium
PubChem CID101274918
Molecular FormulaC12H27N2O+
Molecular Weight215.36 g/mol
Exact Mass215.21
IUPAC Name2-(heptanoylamino)ethyl-trimethylazanium
SMILESCCCCCCC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C12H26N2O/c1-5-6-7-8-9-12(15)13-10-11-14(2,3)4/h5-11H2,1-4H3/p+1
InChIKeyKUOFHEKDMNCTDF-UHFFFAOYSA-O
XLogP1.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 51.78
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-(octadecanoylamino)propyl]azanium chloride
CID 3015139
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
[2-[2-(dodecanoylamino)ethylamino]-2-oxoethyl]-trimethylazanium
CID 23556532
triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
2-(butanoylamino)ethyl-trimethylazanium iodide
CID 71365310
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)ethyl-trimethylazanium?
The IUPAC name of 2-(heptanoylamino)ethyl-trimethylazanium (CID 101274918) is 2-(heptanoylamino)ethyl-trimethylazanium.
What is the SMILES notation for 2-(heptanoylamino)ethyl-trimethylazanium?
The canonical SMILES for 2-(heptanoylamino)ethyl-trimethylazanium is CCCCCCC(=O)NCC[N+](C)(C)C.
What is the InChIKey of 2-(heptanoylamino)ethyl-trimethylazanium?
The InChIKey is KUOFHEKDMNCTDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H26N2O/c1-5-6-7-8-9-12(15)13-10-11-14(2,3)4/h5-11H2,1-4H3/p+1.
What are the key properties of 2-(heptanoylamino)ethyl-trimethylazanium?
2-(heptanoylamino)ethyl-trimethylazanium has a molecular weight of 215.36 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)ethyl-trimethylazanium is sourced from PubChem (CID 101274918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).