2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol

C17H27NO2 — CID 59838680

About 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol

2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol (PubChem CID 59838680) has the molecular formula C17H27NO2 and a molecular weight of 297.53 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol
• PubChem CID: 59838680
• Molecular Formula: C17H27NO2
• Molecular Weight: 297.53 g/mol
• Exact Mass: 297.33
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol
• SMILES: [2H]c1c([2H])c(C([2H])(C([2H])([2H])N(C)C([2H])([2H])[2H])C2(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1OC
• InChI: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1D3,4D2,5D2,6D2,7D,8D,9D,10D,11D2,12D2,13D2,16D
• InChIKey: PNVNVHUZROJLTJ-MTCQWXFQSA-N
• XLogP: 3.04
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.53
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol (CID 59838680) is 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol.

What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol is [2H]c1c([2H])c(C([2H])(C([2H])([2H])N(C)C([2H])([2H])[2H])C2(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1OC.

What is the InChIKey of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol?

The InChIKey is PNVNVHUZROJLTJ-MTCQWXFQSA-N. The full InChI is InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/i1D3,4D2,5D2,6D2,7D,8D,9D,10D,11D2,12D2,13D2,16D.

What are the key properties of 2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol?

2,2,3,3,4,4,5,5,6,6-decadeuterio-1-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol has a molecular weight of 297.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 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-[1,2,2-trideuterio-2-[methyl(trideuteriomethyl)amino]-1-(2,3,5,6-tetradeuterio-4-methoxyphenyl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 59838680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).