[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride

C21H30ClNO3 — CID 10833606

IUPAC[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(O)COc1ccccc1CCCCc1cccc(O)c1.[Cl-]
InChIInChI=1S/C21H29NO3.ClH/c1-22(2)15-20(24)16-25-21-13-6-5-11-18(21)10-4-3-8-17-9-7-12-19(23)14-17;/h5-7,9,11-14,20,23-24H,3-4,8,10,15-16H2,1-2H3;1H
InChIKeyQHALMOKACMSDSZ-UHFFFAOYSA-N
MW379.93 g/mol
LogP-1.15
Rot. Bonds10

About [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride

[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride (PubChem CID 10833606) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride
PubChem CID10833606
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Name[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride
SMILESC[NH+](C)CC(O)COc1ccccc1CCCCc1cccc(O)c1.[Cl-]
InChIInChI=1S/C21H29NO3.ClH/c1-22(2)15-20(24)16-25-21-13-6-5-11-18(21)10-4-3-8-17-9-7-12-19(23)14-17;/h5-7,9,11-14,20,23-24H,3-4,8,10,15-16H2,1-2H3;1H
InChIKeyQHALMOKACMSDSZ-UHFFFAOYSA-N
XLogP-1.15
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(dimethylamino)-3-[2-(6-phenylhexyl)phenoxy]propan-2-ol;hydrochloride
CID 57497649
3-[2-[2-[(2S)-2-hydroxy-3-(1,3-oxazolidin-3-yl)propoxy]phenyl]ethyl]phenol
CID 146438414
1-(dimethylamino)-3-[2-(4-naphthalen-2-ylbutyl)phenoxy]propan-2-ol;hydrochloride
CID 19423958
3-[2-[2-[2-(1-fluoroethoxy)butoxy]phenyl]ethyl]phenol
CID 142468540
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
3-[12-(3-hydroxyphenyl)dodecyl]phenol
CID 169297924
3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;(2R)-1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol
CID 167610918
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
2-[2-(3-hydroxyphenyl)ethyl]phenol
CID 10560581
1-(2-octylphenoxy)propan-2-ol
CID 142740915
3-(3-hydroxypentyl)phenol
CID 21193621
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride?
The IUPAC name of [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride (CID 10833606) is [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride?
The canonical SMILES for [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride is C[NH+](C)CC(O)COc1ccccc1CCCCc1cccc(O)c1.[Cl-].
What is the InChIKey of [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride?
The InChIKey is QHALMOKACMSDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3.ClH/c1-22(2)15-20(24)16-25-21-13-6-5-11-18(21)10-4-3-8-17-9-7-12-19(23)14-17;/h5-7,9,11-14,20,23-24H,3-4,8,10,15-16H2,1-2H3;1H.
What are the key properties of [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride?
[2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride has a molecular weight of 379.93 g/mol, XLogP of -1.15, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-[4-(3-hydroxyphenyl)butyl]phenoxy]propyl]-dimethylazanium chloride is sourced from PubChem (CID 10833606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).