[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium

C18H24NO2+ — CID 51859248

IUPAC[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H24NO2/c1-19(2,3)13-17(20)14-21-18-11-9-16(10-12-18)15-7-5-4-6-8-15/h4-12,17,20H,13-14H2,1-3H3/q+1/t17-/m0/s1
InChIKeyBPWGHWFVBWTIAR-KRWDZBQOSA-N
MW286.39 g/mol
LogP2.80
Rot. Bonds6

About [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium

[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium (PubChem CID 51859248) has the molecular formula C18H24NO2+ and a molecular weight of 286.39 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
PubChem CID51859248
Molecular FormulaC18H24NO2+
Molecular Weight286.39 g/mol
Exact Mass286.18
IUPAC Name[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)C[C@H](O)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H24NO2/c1-19(2,3)13-17(20)14-21-18-11-9-16(10-12-18)15-7-5-4-6-8-15/h4-12,17,20H,13-14H2,1-3H3/q+1/t17-/m0/s1
InChIKeyBPWGHWFVBWTIAR-KRWDZBQOSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[2-hydroxy-3-(4-phenylphenoxy)propyl]-dimethylazanium
CID 91670455
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250
(2R)-1-bromo-3-(4-phenylphenoxy)propan-2-ol
CID 101048888
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
[2-hydroxy-3-(4-phenylphenoxy)propyl] carbamate
CID 165353807
3-[4-(N-[4-(2,3-dihydroxypropoxy)phenyl]-4-phenylanilino)phenoxy]propane-1,2-diol
CID 58892567
5-hydroxy-2-methyl-6-(4-phenylphenoxy)hex-1-en-3-one
CID 139744476
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
1-(4-phenylphenoxy)-3-(prop-2-ynylamino)propan-2-ol
CID 4779843
1-(4-ethylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 3578916
3-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenoxy]propane-1,2-diol
CID 59739341
(2R)-1-(4-phenylphenoxy)-3-(1,1,2,2-tetrafluoroethoxy)propan-2-ol
CID 101048885

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium?
The IUPAC name of [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium (CID 51859248) is [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium is C[N+](C)(C)C[C@H](O)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium?
The InChIKey is BPWGHWFVBWTIAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24NO2/c1-19(2,3)13-17(20)14-21-18-11-9-16(10-12-18)15-7-5-4-6-8-15/h4-12,17,20H,13-14H2,1-3H3/q+1/t17-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium?
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium has a molecular weight of 286.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium is sourced from PubChem (CID 51859248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).