(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

C20H36NO2+ — CID 7058426

IUPAC(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCCCC1
InChIInChI=1S/C20H35NO2/c22-19(14-21-5-2-1-3-6-21)15-23-7-4-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19,22H,1-15H2/p+1/t16?,17?,18?,19-,20?/m0/s1
InChIKeyLHMWCEDVOVBYIR-NRFBVMONSA-O
MW322.51 g/mol
LogP2.04
Rot. Bonds7

About (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 7058426) has the molecular formula C20H36NO2+ and a molecular weight of 322.51 g/mol. Its IUPAC name is (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID7058426
Molecular FormulaC20H36NO2+
Molecular Weight322.51 g/mol
Exact Mass322.27
IUPAC Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCCCC1
InChIInChI=1S/C20H35NO2/c22-19(14-21-5-2-1-3-6-21)15-23-7-4-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19,22H,1-15H2/p+1/t16?,17?,18?,19-,20?/m0/s1
InChIKeyLHMWCEDVOVBYIR-NRFBVMONSA-O
XLogP2.04
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7482017
(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120799
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
CID 45125156
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626
(2R)-1-[2-(1-adamantyl)ethoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 7482174
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (CID 7058426) is (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is O[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is LHMWCEDVOVBYIR-NRFBVMONSA-O. The full InChI is InChI=1S/C20H35NO2/c22-19(14-21-5-2-1-3-6-21)15-23-7-4-20-11-16-8-17(12-20)10-18(9-16)13-20/h16-19,22H,1-15H2/p+1/t16?,17?,18?,19-,20?/m0/s1.
What are the key properties of (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 322.51 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 7058426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).