(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate

C17H23NO5S — CID 131887916

IUPAC(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)Cc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C16H19NO.CH4O4S/c1-17(2,3)12-14-10-7-11-15(16(14)18)13-8-5-4-6-9-13;1-5-6(2,3)4/h4-11H,12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyZVFDXJIVZLOMMQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.36
Rot. Bonds4

About (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate

(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate (PubChem CID 131887916) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate
PubChem CID131887916
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)Cc1cccc(-c2ccccc2)c1O
InChIInChI=1S/C16H19NO.CH4O4S/c1-17(2,3)12-14-10-7-11-15(16(14)18)13-8-5-4-6-9-13;1-5-6(2,3)4/h4-11H,12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyZVFDXJIVZLOMMQ-UHFFFAOYSA-N
XLogP2.36
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate?
The IUPAC name of (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate (CID 131887916) is (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate?
The canonical SMILES for (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate is COS(=O)(=O)[O-].C[N+](C)(C)Cc1cccc(-c2ccccc2)c1O.
What is the InChIKey of (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate?
The InChIKey is ZVFDXJIVZLOMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.CH4O4S/c1-17(2,3)12-14-10-7-11-15(16(14)18)13-8-5-4-6-9-13;1-5-6(2,3)4/h4-11H,12H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate?
(2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate has a molecular weight of 353.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenylphenyl)methyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 131887916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).