(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol

C21H38NO2+ — CID 7120799

IUPAC(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C21H37NO2/c1-16-3-2-5-22(13-16)14-20(23)15-24-6-4-21-10-17-7-18(11-21)9-19(8-17)12-21/h16-20,23H,2-15H2,1H3/p+1/t16-,17?,18?,19?,20-,21?/m0/s1
InChIKeyBOXSZJJSGYKFPP-VVHWVUDUSA-O
MW336.54 g/mol
LogP2.29
Rot. Bonds7

About (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7120799) has the molecular formula C21H38NO2+ and a molecular weight of 336.54 g/mol. Its IUPAC name is (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7120799
Molecular FormulaC21H38NO2+
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
SMILESC[C@H]1CCC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C21H37NO2/c1-16-3-2-5-22(13-16)14-20(23)15-24-6-4-21-10-17-7-18(11-21)9-19(8-17)12-21/h16-20,23H,2-15H2,1H3/p+1/t16-,17?,18?,19?,20-,21?/m0/s1
InChIKeyBOXSZJJSGYKFPP-VVHWVUDUSA-O
XLogP2.29
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.54
LogP ≤ 52.29
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-piperidin-1-ium-1-ylpropan-2-ol
CID 7058426
(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7482017
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944
1-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-ium-1-yl]propoxy]phenyl]ethanone
CID 7125579
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol (CID 7120799) is (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is C[C@H]1CCC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is BOXSZJJSGYKFPP-VVHWVUDUSA-O. The full InChI is InChI=1S/C21H37NO2/c1-16-3-2-5-22(13-16)14-20(23)15-24-6-4-21-10-17-7-18(11-21)9-19(8-17)12-21/h16-20,23H,2-15H2,1H3/p+1/t16-,17?,18?,19?,20-,21?/m0/s1.
What are the key properties of (2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 336.54 g/mol, XLogP of 2.29, 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-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7120799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).