(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol

C31H42NO2+ — CID 35045395

IUPAC(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C31H42NO2/c33-29(22-32(13-5-2-6-14-32)21-24-7-3-1-4-8-24)23-34-30-11-9-28(10-12-30)31-18-25-15-26(19-31)17-27(16-25)20-31/h1,3-4,7-12,25-27,29,33H,2,5-6,13-23H2/q+1/t25?,26?,27?,29-,31?/m0/s1
InChIKeyRHQAJJSYCWISQT-MKRRAVBBSA-N
MW460.68 g/mol
LogP6.09
Rot. Bonds8

About (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol

(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol (PubChem CID 35045395) has the molecular formula C31H42NO2+ and a molecular weight of 460.68 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
PubChem CID35045395
Molecular FormulaC31H42NO2+
Molecular Weight460.68 g/mol
Exact Mass460.32
IUPAC Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol
SMILESO[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C[N+]1(Cc2ccccc2)CCCCC1
InChIInChI=1S/C31H42NO2/c33-29(22-32(13-5-2-6-14-32)21-24-7-3-1-4-8-24)23-34-30-11-9-28(10-12-30)31-18-25-15-26(19-31)17-27(16-25)20-31/h1,3-4,7-12,25-27,29,33H,2,5-6,13-23H2/q+1/t25?,26?,27?,29-,31?/m0/s1
InChIKeyRHQAJJSYCWISQT-MKRRAVBBSA-N
XLogP6.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 56.09
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-[4-(1-adamantyl)phenoxy]-3-(1-methylazepan-1-ium-1-yl)propan-2-ol
CID 27452544
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
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-[(2S,6S)-2,4,6-trimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 51696307
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 100798586
1-[4-(1-adamantyl)phenoxy]-3-[2-(4-ethylphenyl)ethylamino]propan-2-ol
CID 24854098

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol (CID 35045395) is (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol is O[C@H](COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C[N+]1(Cc2ccccc2)CCCCC1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol?
The InChIKey is RHQAJJSYCWISQT-MKRRAVBBSA-N. The full InChI is InChI=1S/C31H42NO2/c33-29(22-32(13-5-2-6-14-32)21-24-7-3-1-4-8-24)23-34-30-11-9-28(10-12-30)31-18-25-15-26(19-31)17-27(16-25)20-31/h1,3-4,7-12,25-27,29,33H,2,5-6,13-23H2/q+1/t25?,26?,27?,29-,31?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol?
(2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol has a molecular weight of 460.68 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenoxy]-3-(1-benzylpiperidin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 35045395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).