dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide

C28H44BrNO — CID 139950584

IUPACdodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)C(O)c1ccccc1.[Br-]
InChIInChI=1S/C28H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-19-24-29(2,3)27(25-20-15-13-16-21-25)28(30)26-22-17-14-18-23-26;/h13-18,20-23,27-28,30H,4-12,19,24H2,1-3H3;1H/q+1;/p-1
InChIKeyPOBQLXJIMQGKLE-UHFFFAOYSA-M
MW490.57 g/mol
LogP4.46
Rot. Bonds15

About dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide

dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide (PubChem CID 139950584) has the molecular formula C28H44BrNO and a molecular weight of 490.57 g/mol. Its IUPAC name is dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide.

Molecular Properties

Compound Namedodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
PubChem CID139950584
Molecular FormulaC28H44BrNO
Molecular Weight490.57 g/mol
Exact Mass489.26
IUPAC Namedodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)C(O)c1ccccc1.[Br-]
InChIInChI=1S/C28H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-19-24-29(2,3)27(25-20-15-13-16-21-25)28(30)26-22-17-14-18-23-26;/h13-18,20-23,27-28,30H,4-12,19,24H2,1-3H3;1H/q+1;/p-1
InChIKeyPOBQLXJIMQGKLE-UHFFFAOYSA-M
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
azane;benzhydryl-hexadecyl-dimethylazanium;chloride;hydrochloride
CID 174564822
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
dodecyl-[1-hydroxy-1-(3-phenoxyphenyl)propan-2-yl]-dimethylazanium
CID 139950603
dodecyl-dimethyl-(1-oxo-1-phenylpropan-2-yl)azanium bromide
CID 21149420
dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
CID 139643433
(1R)-1-phenyloctan-1-ol
CID 12794259
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765

Frequently Asked Questions

What is the IUPAC name of dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide?
The IUPAC name of dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide (CID 139950584) is dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide.
What is the SMILES notation for dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide?
The canonical SMILES for dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)C(c1ccccc1)C(O)c1ccccc1.[Br-].
What is the InChIKey of dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide?
The InChIKey is POBQLXJIMQGKLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H44NO.BrH/c1-4-5-6-7-8-9-10-11-12-19-24-29(2,3)27(25-20-15-13-16-21-25)28(30)26-22-17-14-18-23-26;/h13-18,20-23,27-28,30H,4-12,19,24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide?
dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide has a molecular weight of 490.57 g/mol, XLogP of 4.46, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(2-hydroxy-1,2-diphenylethyl)-dimethylazanium bromide is sourced from PubChem (CID 139950584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).