2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol

C16H25NO2 — CID 25225145

IUPAC2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol
SMILES[2H]c1c([2H])c(C(C([2H])([2H])N(C)C)C2(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1O
InChIInChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i3D2,4D2,5D2,6D,7D,8D,9D,10D2,11D2,12D2
InChIKeyKYYIDSXMWOZKMP-XNQFKFPBSA-N
MW279.48 g/mol
LogP2.73
Rot. Bonds4

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol

2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 25225145) has the molecular formula C16H25NO2 and a molecular weight of 279.48 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol
PubChem CID25225145
Molecular FormulaC16H25NO2
Molecular Weight279.48 g/mol
Exact Mass279.29
IUPAC Name2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol
SMILES[2H]c1c([2H])c(C(C([2H])([2H])N(C)C)C2(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1O
InChIInChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i3D2,4D2,5D2,6D,7D,8D,9D,10D2,11D2,12D2
InChIKeyKYYIDSXMWOZKMP-XNQFKFPBSA-N
XLogP2.73
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol (CID 25225145) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol is [2H]c1c([2H])c(C(C([2H])([2H])N(C)C)C2(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1O.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol?
The InChIKey is KYYIDSXMWOZKMP-XNQFKFPBSA-N. The full InChI is InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3/i3D2,4D2,5D2,6D,7D,8D,9D,10D2,11D2,12D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol?
2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 279.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[2,2-dideuterio-2-(dimethylamino)-1-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 25225145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).