1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol

C28H34NO2+ — CID 91670465

IUPAC1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
SMILESCC1CC[N+](Cc2ccccc2)(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H34NO2/c1-23-16-18-29(19-17-23,20-24-8-4-2-5-9-24)21-27(30)22-31-28-14-12-26(13-15-28)25-10-6-3-7-11-25/h2-15,23,27,30H,16-22H2,1H3/q+1
InChIKeyBGVJPCDHGRNAKY-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.54
Rot. Bonds8

About 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol

1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol (PubChem CID 91670465) has the molecular formula C28H34NO2+ and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
PubChem CID91670465
Molecular FormulaC28H34NO2+
Molecular Weight416.59 g/mol
Exact Mass416.26
IUPAC Name1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
SMILESCC1CC[N+](Cc2ccccc2)(CC(O)COc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H34NO2/c1-23-16-18-29(19-17-23,20-24-8-4-2-5-9-24)21-27(30)22-31-28-14-12-26(13-15-28)25-10-6-3-7-11-25/h2-15,23,27,30H,16-22H2,1H3/q+1
InChIKeyBGVJPCDHGRNAKY-UHFFFAOYSA-N
XLogP5.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.54
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

(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
(2S)-1-[(3R,5S)-1-ethyl-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 51859215
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
1-(4-methylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 2939361
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
CID 35045395
(2R)-1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-[2-(2,4-ditert-butylphenoxy)ethoxy]propan-2-ol
CID 100798404
[(2S)-2-hydroxy-3-(4-phenylphenoxy)propyl]-trimethylazanium
CID 51859248
1-(4-benzylmorpholin-4-ium-4-yl)-3-butoxypropan-2-ol
CID 43842233
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol (CID 91670465) is 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol is CC1CC[N+](Cc2ccccc2)(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
The InChIKey is BGVJPCDHGRNAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO2/c1-23-16-18-29(19-17-23,20-24-8-4-2-5-9-24)21-27(30)22-31-28-14-12-26(13-15-28)25-10-6-3-7-11-25/h2-15,23,27,30H,16-22H2,1H3/q+1.
What are the key properties of 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol?
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol has a molecular weight of 416.59 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol is sourced from PubChem (CID 91670465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).