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

C23H47BrN2O — CID 15007478

IUPACdimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C23H46N2O.BrH/c1-5-7-9-11-13-14-15-17-19-23(26)24-20-22-25(3,4)21-18-16-12-10-8-6-2;/h5H,1,6-22H2,2-4H3;1H
InChIKeyAYYGFAZGJORNTQ-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.85
Rot. Bonds19

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

dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide (PubChem CID 15007478) has the molecular formula C23H47BrN2O and a molecular weight of 447.55 g/mol. Its IUPAC name is dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
PubChem CID15007478
Molecular FormulaC23H47BrN2O
Molecular Weight447.55 g/mol
Exact Mass446.29
IUPAC Namedimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCC.[Br-]
InChIInChI=1S/C23H46N2O.BrH/c1-5-7-9-11-13-14-15-17-19-23(26)24-20-22-25(3,4)21-18-16-12-10-8-6-2;/h5H,1,6-22H2,2-4H3;1H
InChIKeyAYYGFAZGJORNTQ-UHFFFAOYSA-N
XLogP2.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.85
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

hexyl-dimethyl-[2-(undec-10-enoylamino)ethyl]azanium
CID 3344491
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 dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The IUPAC name of dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide (CID 15007478) is dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide.
What is the SMILES notation for dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The canonical SMILES for dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide is C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCC.[Br-].
What is the InChIKey of dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The InChIKey is AYYGFAZGJORNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O.BrH/c1-5-7-9-11-13-14-15-17-19-23(26)24-20-22-25(3,4)21-18-16-12-10-8-6-2;/h5H,1,6-22H2,2-4H3;1H.
What are the key properties of dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide has a molecular weight of 447.55 g/mol, XLogP of 2.85, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octyl-[2-(undec-10-enoylamino)ethyl]azanium bromide is sourced from PubChem (CID 15007478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).