hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium

C21H43N2O+ — CID 3344491

IUPAChexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCC
InChIInChI=1S/C21H42N2O/c1-5-7-9-11-12-13-14-15-17-21(24)22-18-20-23(3,4)19-16-10-8-6-2/h5H,1,6-20H2,2-4H3/p+1
InChIKeyZFQBTADJJCEUAJ-UHFFFAOYSA-O
MW339.59 g/mol
LogP5.07
Rot. Bonds17

About hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium

hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium (PubChem CID 3344491) has the molecular formula C21H43N2O+ and a molecular weight of 339.59 g/mol. Its IUPAC name is hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium.

Molecular Properties

Compound Namehexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
PubChem CID3344491
Molecular FormulaC21H43N2O+
Molecular Weight339.59 g/mol
Exact Mass339.34
IUPAC Namehexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCC
InChIInChI=1S/C21H42N2O/c1-5-7-9-11-12-13-14-15-17-21(24)22-18-20-23(3,4)19-16-10-8-6-2/h5H,1,6-20H2,2-4H3/p+1
InChIKeyZFQBTADJJCEUAJ-UHFFFAOYSA-O
XLogP5.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
CID 15007478
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
dimethyl-prop-2-enyl-[3-(tetradecanoylamino)propyl]azanium
CID 22770245
dodecyl-hex-5-enyl-dimethylazanium
CID 14625828
2-[2-(decanoylamino)ethyl-dimethylazaniumyl]ethanolate
CID 10469263
dimethyl-[3-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]propyl]-octadecylazanium
CID 102353259
dimethyl-[6-[[(2S)-3-methyl-2-(undec-10-enoylamino)butanoyl]amino]hexyl]-octadecylazanium
CID 102353260
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279

Frequently Asked Questions

What is the IUPAC name of hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium?
The IUPAC name of hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium (CID 3344491) is hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium.
What is the SMILES notation for hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium?
The canonical SMILES for hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium is C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCC.
What is the InChIKey of hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium?
The InChIKey is ZFQBTADJJCEUAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H42N2O/c1-5-7-9-11-12-13-14-15-17-21(24)22-18-20-23(3,4)19-16-10-8-6-2/h5H,1,6-20H2,2-4H3/p+1.
What are the key properties of hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium?
hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium has a molecular weight of 339.59 g/mol, XLogP of 5.07, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium is sourced from PubChem (CID 3344491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).