(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide

C9H14INO — CID 162641096

IUPAC(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide
SMILES[2H]C([2H])([2H])[N+](C)(C)c1cccc(O)c1.[I-]
InChIInChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H/i1D3;
InChIKeyKNPHMCQIKGHPRU-NIIDSAIPSA-N
MW282.14 g/mol
LogP-1.41
Rot. Bonds2

About (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide

(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide (PubChem CID 162641096) has the molecular formula C9H14INO and a molecular weight of 282.14 g/mol. Its IUPAC name is (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide.

Molecular Properties

Compound Name(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide
PubChem CID162641096
Molecular FormulaC9H14INO
Molecular Weight282.14 g/mol
Exact Mass282.03
IUPAC Name(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide
SMILES[2H]C([2H])([2H])[N+](C)(C)c1cccc(O)c1.[I-]
InChIInChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H/i1D3;
InChIKeyKNPHMCQIKGHPRU-NIIDSAIPSA-N
XLogP-1.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide?
The IUPAC name of (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide (CID 162641096) is (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide.
What is the SMILES notation for (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide?
The canonical SMILES for (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide is [2H]C([2H])([2H])[N+](C)(C)c1cccc(O)c1.[I-].
What is the InChIKey of (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide?
The InChIKey is KNPHMCQIKGHPRU-NIIDSAIPSA-N. The full InChI is InChI=1S/C9H13NO.HI/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,1-3H3;1H/i1D3;.
What are the key properties of (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide?
(3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide has a molecular weight of 282.14 g/mol, XLogP of -1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-dimethyl-(trideuteriomethyl)azanium iodide is sourced from PubChem (CID 162641096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).