triethyl(12-phenoxydodecyl)azanium bromide

C24H44BrNO — CID 42631033

IUPACtriethyl(12-phenoxydodecyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCOc1ccccc1.[Br-]
InChIInChI=1S/C24H44NO.BrH/c1-4-25(5-2,6-3)22-18-13-11-9-7-8-10-12-14-19-23-26-24-20-16-15-17-21-24;/h15-17,20-21H,4-14,18-19,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyVDWXADZHZAIZFI-UHFFFAOYSA-M
MW442.53 g/mol
LogP3.85
Rot. Bonds17

About triethyl(12-phenoxydodecyl)azanium bromide

triethyl(12-phenoxydodecyl)azanium bromide (PubChem CID 42631033) has the molecular formula C24H44BrNO and a molecular weight of 442.53 g/mol. Its IUPAC name is triethyl(12-phenoxydodecyl)azanium bromide.

Molecular Properties

Compound Nametriethyl(12-phenoxydodecyl)azanium bromide
PubChem CID42631033
Molecular FormulaC24H44BrNO
Molecular Weight442.53 g/mol
Exact Mass441.26
IUPAC Nametriethyl(12-phenoxydodecyl)azanium bromide
SMILESCC[N+](CC)(CC)CCCCCCCCCCCCOc1ccccc1.[Br-]
InChIInChI=1S/C24H44NO.BrH/c1-4-25(5-2,6-3)22-18-13-11-9-7-8-10-12-14-19-23-26-24-20-16-15-17-21-24;/h15-17,20-21H,4-14,18-19,22-23H2,1-3H3;1H/q+1;/p-1
InChIKeyVDWXADZHZAIZFI-UHFFFAOYSA-M
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(E)-1,2-diphenyl-2-[4-[4-(triethylazaniumyl)butoxy]phenyl]ethenyl]phenoxy]butyl-triethylazanium dibromide
CID 159603734
triethyl-[5-(4-sulfanylphenoxy)pentyl]azanium
CID 141271617
triethyl-[2-[2-(2-phenoxyethoxy)ethoxy]ethyl]azanium
CID 57258749
pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
dodecoxybenzene;ethene;hydrate
CID 174804981
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
dimethyl(4-phenoxybutyl)phosphane
CID 168765216
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
N-ethyl-5-phenoxypentan-1-amine
CID 54394184

Frequently Asked Questions

What is the IUPAC name of triethyl(12-phenoxydodecyl)azanium bromide?
The IUPAC name of triethyl(12-phenoxydodecyl)azanium bromide (CID 42631033) is triethyl(12-phenoxydodecyl)azanium bromide.
What is the SMILES notation for triethyl(12-phenoxydodecyl)azanium bromide?
The canonical SMILES for triethyl(12-phenoxydodecyl)azanium bromide is CC[N+](CC)(CC)CCCCCCCCCCCCOc1ccccc1.[Br-].
What is the InChIKey of triethyl(12-phenoxydodecyl)azanium bromide?
The InChIKey is VDWXADZHZAIZFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44NO.BrH/c1-4-25(5-2,6-3)22-18-13-11-9-7-8-10-12-14-19-23-26-24-20-16-15-17-21-24;/h15-17,20-21H,4-14,18-19,22-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of triethyl(12-phenoxydodecyl)azanium bromide?
triethyl(12-phenoxydodecyl)azanium bromide has a molecular weight of 442.53 g/mol, XLogP of 3.85, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(12-phenoxydodecyl)azanium bromide is sourced from PubChem (CID 42631033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).