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

C20H41BrN2O — CID 45048298

IUPACdimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCC.[Br-]
InChIInChI=1S/C20H40N2O.BrH/c1-5-7-9-10-11-12-13-14-16-20(23)21-17-19-22(3,4)18-15-8-6-2;/h5H,1,6-19H2,2-4H3;1H
InChIKeyADVAPMRVPORABL-UHFFFAOYSA-N
MW405.47 g/mol
LogP1.68
Rot. Bonds16

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

dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide (PubChem CID 45048298) has the molecular formula C20H41BrN2O and a molecular weight of 405.47 g/mol. Its IUPAC name is dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
PubChem CID45048298
Molecular FormulaC20H41BrN2O
Molecular Weight405.47 g/mol
Exact Mass404.24
IUPAC Namedimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide
SMILESC=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCC.[Br-]
InChIInChI=1S/C20H40N2O.BrH/c1-5-7-9-10-11-12-13-14-16-20(23)21-17-19-22(3,4)18-15-8-6-2;/h5H,1,6-19H2,2-4H3;1H
InChIKeyADVAPMRVPORABL-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 51.68
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

Stearyl erucamide
CID 6436363
9-Octadecenamide, N,N'-1,2-ethanediylbis-, (9Z,9'Z)-
CID 66966
Oleyl palmitamide
CID 6436436
N-(3-(Dimethylamino)propyl)oleamide
CID 6436063
Trimethyl-3-((1-oxo-10-undecenyl)amino)propylammonium methyl sulphate
CID 3038532
(9Z)-N-(9Z)-9-Octadecen-1-yl-9-octadecenamide
CID 51341857
Linoleamidopropyl Dimethylamine
CID 16745071
N,N-Diethyl-N'-oleoylethylenediamine
CID 5368041
Ethylene dioleamide
CID 6436065
9-Octadecenamide, N,N'-[(methylimino)di-3,1-propanediyl]bis-, (9Z,9'Z)-
CID 6441654
9-Octadecenamide, N-(9Z)-9-octadecen-1-yl-, (9Z)-
CID 6442040
13-Docosenamide, N-(3-(dimethylamino)propyl)-, (13Z)-
CID 87989022

Frequently Asked Questions

What is the IUPAC name of dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The IUPAC name of dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide (CID 45048298) is dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide.
What is the SMILES notation for dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The canonical SMILES for dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide is C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCC.[Br-].
What is the InChIKey of dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
The InChIKey is ADVAPMRVPORABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O.BrH/c1-5-7-9-10-11-12-13-14-16-20(23)21-17-19-22(3,4)18-15-8-6-2;/h5H,1,6-19H2,2-4H3;1H.
What are the key properties of dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide?
dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide has a molecular weight of 405.47 g/mol, XLogP of 1.68, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentyl-[2-(undec-10-enoylamino)ethyl]azanium bromide is sourced from PubChem (CID 45048298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).