[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium

C17H28NO2+ — CID 59807272

IUPAC[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[NH+](C[C@H](c1ccc(OC)cc1)C1(O)CCCCC1)C([2H])([2H])[2H]
InChIInChI=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/p+1/t16-/m1/s1/i1D3,2D3
InChIKeyPNVNVHUZROJLTJ-PCSXZHBASA-O
MW284.45 g/mol
LogP1.62
Rot. Bonds7

About [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium

[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium (PubChem CID 59807272) has the molecular formula C17H28NO2+ and a molecular weight of 284.45 g/mol. Its IUPAC name is [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium.

Molecular Properties

Compound Name[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
PubChem CID59807272
Molecular FormulaC17H28NO2+
Molecular Weight284.45 g/mol
Exact Mass284.25
IUPAC Name[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
SMILES[2H]C([2H])([2H])[NH+](C[C@H](c1ccc(OC)cc1)C1(O)CCCCC1)C([2H])([2H])[2H]
InChIInChI=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/p+1/t16-/m1/s1/i1D3,2D3
InChIKeyPNVNVHUZROJLTJ-PCSXZHBASA-O
XLogP1.62
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium?
The IUPAC name of [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium (CID 59807272) is [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium.
What is the SMILES notation for [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium?
The canonical SMILES for [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium is [2H]C([2H])([2H])[NH+](C[C@H](c1ccc(OC)cc1)C1(O)CCCCC1)C([2H])([2H])[2H].
What is the InChIKey of [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium?
The InChIKey is PNVNVHUZROJLTJ-PCSXZHBASA-O. 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/p+1/t16-/m1/s1/i1D3,2D3.
What are the key properties of [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium?
[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium has a molecular weight of 284.45 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium is sourced from PubChem (CID 59807272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).