1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide

C35H57IN2O4 — CID 162117946

IUPAC1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
SMILES[2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[I-]
InChIInChI=1S/C18H30NO2.C17H27NO2.HI/c1-19(2,3)14-17(18(20)12-6-5-7-13-18)15-8-10-16(21-4)11-9-15;1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h8-11,17,20H,5-7,12-14H2,1-4H3;7-10,16,19H,4-6,11-13H2,1-3H3;1H/q+1;;/p-1/i1D3,2D3,3D3,4D3;1D3,2D3,3D3;
InChIKeyBDFRICYEVXDWHA-BKKGFSTOSA-M
MW717.88 g/mol
LogP3.22
Rot. Bonds17

About 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide

1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide (PubChem CID 162117946) has the molecular formula C35H57IN2O4 and a molecular weight of 717.88 g/mol. Its IUPAC name is 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide.

Molecular Properties

Compound Name1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
PubChem CID162117946
Molecular FormulaC35H57IN2O4
Molecular Weight717.88 g/mol
Exact Mass717.47
IUPAC Name1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide
SMILES[2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[I-]
InChIInChI=1S/C18H30NO2.C17H27NO2.HI/c1-19(2,3)14-17(18(20)12-6-5-7-13-18)15-8-10-16(21-4)11-9-15;1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h8-11,17,20H,5-7,12-14H2,1-4H3;7-10,16,19H,4-6,11-13H2,1-3H3;1H/q+1;;/p-1/i1D3,2D3,3D3,4D3;1D3,2D3,3D3;
InChIKeyBDFRICYEVXDWHA-BKKGFSTOSA-M
XLogP3.22
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.88
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide with MolForge

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Related Compounds

1-[(1S)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225923
1-[2-amino-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 157063165
1-[(1R)-2-[dideuteriomethyl(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;hydrochloride
CID 25225920
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[2,2-dideuterio-2-isocyano-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 59807280
1-[(1S)-1-(4-methylphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 118118928
1-[2-[bis(trideuteriomethyl)amino]-1-deuterio-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 59838695
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
dideuteriomethyl-[(2R)-2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-(trideuteriomethyl)azanium
CID 59807252
1-[2-[bis(trideuteriomethyl)amino]-1,2,2-trideuterio-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 59838744

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide?
The IUPAC name of 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide (CID 162117946) is 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide.
What is the SMILES notation for 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide?
The canonical SMILES for 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide is [2H]C([2H])([2H])Oc1ccc(C(CN(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[2H]C([2H])([2H])Oc1ccc(C(C[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C2(O)CCCCC2)cc1.[I-].
What is the InChIKey of 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide?
The InChIKey is BDFRICYEVXDWHA-BKKGFSTOSA-M. The full InChI is InChI=1S/C18H30NO2.C17H27NO2.HI/c1-19(2,3)14-17(18(20)12-6-5-7-13-18)15-8-10-16(21-4)11-9-15;1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h8-11,17,20H,5-7,12-14H2,1-4H3;7-10,16,19H,4-6,11-13H2,1-3H3;1H/q+1;;/p-1/i1D3,2D3,3D3,4D3;1D3,2D3,3D3;.
What are the key properties of 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide?
1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide has a molecular weight of 717.88 g/mol, XLogP of 3.22, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(trideuteriomethyl)amino]-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol;[2-(1-hydroxycyclohexyl)-2-[4-(trideuteriomethoxy)phenyl]ethyl]-tris(trideuteriomethyl)azanium;iodide is sourced from PubChem (CID 162117946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).