dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide

C22H40BrNO — CID 10866

IUPACdodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKeyOJIYIVCMRYCWSE-UHFFFAOYSA-M
MW414.47 g/mol
LogP3.07
Rot. Bonds15

About dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide

dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide (PubChem CID 10866) has the molecular formula C22H40BrNO and a molecular weight of 414.47 g/mol. Its IUPAC name is dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide.

Molecular Properties

Compound Namedodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
PubChem CID10866
Molecular FormulaC22H40BrNO
Molecular Weight414.47 g/mol
Exact Mass413.23
IUPAC Namedodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
InChIKeyOJIYIVCMRYCWSE-UHFFFAOYSA-M
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide?
The IUPAC name of dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide (CID 10866) is dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide.
What is the SMILES notation for dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide?
The canonical SMILES for dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide is CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-].
What is the InChIKey of dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide?
The InChIKey is OJIYIVCMRYCWSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide?
dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide has a molecular weight of 414.47 g/mol, XLogP of 3.07, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide is sourced from PubChem (CID 10866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).