dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide

C22H40BrNO — CID 163558353

IUPACdimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide
SMILESCCCCC(CCCCCCC[NH+](C)C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C22H39NO.BrH/c1-4-5-14-21(15-10-7-6-8-13-19-23(2)3)18-20-24-22-16-11-9-12-17-22;/h9,11-12,16-17,21H,4-8,10,13-15,18-20H2,1-3H3;1H
InChIKeyFPBGDBMAJRMFBR-UHFFFAOYSA-N
MW414.47 g/mol
LogP1.75
Rot. Bonds15

About dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide

dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide (PubChem CID 163558353) has the molecular formula C22H40BrNO and a molecular weight of 414.47 g/mol. Its IUPAC name is dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide
PubChem CID163558353
Molecular FormulaC22H40BrNO
Molecular Weight414.47 g/mol
Exact Mass413.23
IUPAC Namedimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide
SMILESCCCCC(CCCCCCC[NH+](C)C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C22H39NO.BrH/c1-4-5-14-21(15-10-7-6-8-13-19-23(2)3)18-20-24-22-16-11-9-12-17-22;/h9,11-12,16-17,21H,4-8,10,13-15,18-20H2,1-3H3;1H
InChIKeyFPBGDBMAJRMFBR-UHFFFAOYSA-N
XLogP1.75
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentoxybenzene;undecane
CID 174778179
4-(trifluoromethyl)dodecoxybenzene
CID 122389329
N-methyl-1-phenoxynonan-3-amine
CID 55094999
butyl-methyl-(2-phenoxyethyl)azanium
CID 2297101
dibutyl(3-phenoxypropyl)azanium
CID 140631674
5-[2-(3,4-dichlorophenoxy)ethyl]hexadecyl-diethylazanium bromide
CID 170555298
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
1-phenoxy-N-propylnonan-3-amine
CID 63414499
diethyl(6-phenoxyhexyl)azanium
CID 2057301
(8-ethyl-6-hexyl-3-hydroperoxy-4-methyldodecoxy)benzene
CID 121369515
1-[(6S)-6-methyldecoxy]-4-phenylbenzene
CID 54076059
ethene;nonoxybenzene;sulfane
CID 174919596

Frequently Asked Questions

What is the IUPAC name of dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide?
The IUPAC name of dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide (CID 163558353) is dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide.
What is the SMILES notation for dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide?
The canonical SMILES for dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide is CCCCC(CCCCCCC[NH+](C)C)CCOc1ccccc1.[Br-].
What is the InChIKey of dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide?
The InChIKey is FPBGDBMAJRMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO.BrH/c1-4-5-14-21(15-10-7-6-8-13-19-23(2)3)18-20-24-22-16-11-9-12-17-22;/h9,11-12,16-17,21H,4-8,10,13-15,18-20H2,1-3H3;1H.
What are the key properties of dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide?
dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide has a molecular weight of 414.47 g/mol, XLogP of 1.75, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[8-(2-phenoxyethyl)dodecyl]azanium bromide is sourced from PubChem (CID 163558353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).