1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol

C21H36NO3+ — CID 7025102

IUPAC1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
SMILESCC(C)c1ccccc1OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C21H35NO3/c1-15(2)18-9-7-8-10-19(18)25-14-17(24)13-22-20(3,4)11-16(23)12-21(22,5)6/h7-10,15-17,23-24H,11-14H2,1-6H3/p+1/t17-/m1/s1
InChIKeyIPTUVWGSQJSMDQ-QGZVFWFLSA-O
MW350.52 g/mol
LogP2.15
Rot. Bonds6

About 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol

1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol (PubChem CID 7025102) has the molecular formula C21H36NO3+ and a molecular weight of 350.52 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
PubChem CID7025102
Molecular FormulaC21H36NO3+
Molecular Weight350.52 g/mol
Exact Mass350.27
IUPAC Name1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol
SMILESCC(C)c1ccccc1OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C
InChIInChI=1S/C21H35NO3/c1-15(2)18-9-7-8-10-19(18)25-14-17(24)13-22-20(3,4)11-16(23)12-21(22,5)6/h7-10,15-17,23-24H,11-14H2,1-6H3/p+1/t17-/m1/s1
InChIKeyIPTUVWGSQJSMDQ-QGZVFWFLSA-O
XLogP2.15
TPSA54.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

(2S)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 11918043
1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
1-(cyclooctylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4799215
1-(2-methylpropylamino)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 71651455
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
2-[[[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 109394116
1-[3-(2-bromophenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 2947424
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
1-[cyclohexyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol chloride
CID 46863798
1-[(2S)-3-(2-bromophenoxy)-2-hydroxypropyl]-2,2,6,6-tetramethylpiperidin-4-ol
CID 1304237
3,3-diethyl-1-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 42947875
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol?
The IUPAC name of 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol (CID 7025102) is 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol.
What is the SMILES notation for 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol?
The canonical SMILES for 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol is CC(C)c1ccccc1OC[C@H](O)C[NH+]1C(C)(C)CC(O)CC1(C)C.
What is the InChIKey of 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol?
The InChIKey is IPTUVWGSQJSMDQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H35NO3/c1-15(2)18-9-7-8-10-19(18)25-14-17(24)13-22-20(3,4)11-16(23)12-21(22,5)6/h7-10,15-17,23-24H,11-14H2,1-6H3/p+1/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol?
1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol has a molecular weight of 350.52 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-2,2,6,6-tetramethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7025102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).