2-(deca-4,6-diynoylamino)ethyl-trimethylazanium

C15H25N2O+ — CID 118885282

IUPAC2-(deca-4,6-diynoylamino)ethyl-trimethylazanium
SMILESCCCC#CC#CCCC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C15H24N2O/c1-5-6-7-8-9-10-11-12-15(18)16-13-14-17(2,3)4/h5-6,11-14H2,1-4H3/p+1
InChIKeyKMWIGINXTVWXQZ-UHFFFAOYSA-O
MW249.38 g/mol
LogP1.40
Rot. Bonds6

About 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium

2-(deca-4,6-diynoylamino)ethyl-trimethylazanium (PubChem CID 118885282) has the molecular formula C15H25N2O+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(deca-4,6-diynoylamino)ethyl-trimethylazanium
PubChem CID118885282
Molecular FormulaC15H25N2O+
Molecular Weight249.38 g/mol
Exact Mass249.20
IUPAC Name2-(deca-4,6-diynoylamino)ethyl-trimethylazanium
SMILESCCCC#CC#CCCC(=O)NCC[N+](C)(C)C
InChIInChI=1S/C15H24N2O/c1-5-6-7-8-9-10-11-12-15(18)16-13-14-17(2,3)4/h5-6,11-14H2,1-4H3/p+1
InChIKeyKMWIGINXTVWXQZ-UHFFFAOYSA-O
XLogP1.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butanoylamino)ethyl-trimethylazanium iodide
CID 71365310
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
N,N'-didecyldodeca-5,7-diynediamide
CID 88921625
sodium 2-[[22-(anilino)-22-oxodocosa-10,12-diynoyl]amino]ethyl-trimethylazanium
CID 58059964
N-(3-hydroxypropyl)hexacosa-10,12-diynamide
CID 71323360
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
dimethyl-octadecyl-[2-oxo-2-[2-(trimethylazaniumyl)ethylamino]ethyl]azanium
CID 139878266
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
2-(heptadeca-4,6-diynoylamino)ethyl hydrogen sulfate
CID 138609312
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
octa-2,4-diynoate
CID 5247370
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100

Frequently Asked Questions

What is the IUPAC name of 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium?
The IUPAC name of 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium (CID 118885282) is 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium.
What is the SMILES notation for 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium?
The canonical SMILES for 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium is CCCC#CC#CCCC(=O)NCC[N+](C)(C)C.
What is the InChIKey of 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium?
The InChIKey is KMWIGINXTVWXQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N2O/c1-5-6-7-8-9-10-11-12-15(18)16-13-14-17(2,3)4/h5-6,11-14H2,1-4H3/p+1.
What are the key properties of 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium?
2-(deca-4,6-diynoylamino)ethyl-trimethylazanium has a molecular weight of 249.38 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(deca-4,6-diynoylamino)ethyl-trimethylazanium is sourced from PubChem (CID 118885282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).