[4-(hydroxymethyl)phenyl]-trimethylazanium bromide

C10H16BrNO — CID 71752812

IUPAC[4-(hydroxymethyl)phenyl]-trimethylazanium bromide
SMILESC[N+](C)(C)c1ccc(CO)cc1.[Br-]
InChIInChI=1S/C10H16NO.BrH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7,12H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyURHHJJKDJHJRAO-UHFFFAOYSA-M
MW246.15 g/mol
LogP-1.62
Rot. Bonds2

About [4-(hydroxymethyl)phenyl]-trimethylazanium bromide

[4-(hydroxymethyl)phenyl]-trimethylazanium bromide (PubChem CID 71752812) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-trimethylazanium bromide
PubChem CID71752812
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name[4-(hydroxymethyl)phenyl]-trimethylazanium bromide
SMILESC[N+](C)(C)c1ccc(CO)cc1.[Br-]
InChIInChI=1S/C10H16NO.BrH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7,12H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyURHHJJKDJHJRAO-UHFFFAOYSA-M
XLogP-1.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-trimethylazanium bromide?
The IUPAC name of [4-(hydroxymethyl)phenyl]-trimethylazanium bromide (CID 71752812) is [4-(hydroxymethyl)phenyl]-trimethylazanium bromide.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-trimethylazanium bromide?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-trimethylazanium bromide is C[N+](C)(C)c1ccc(CO)cc1.[Br-].
What is the InChIKey of [4-(hydroxymethyl)phenyl]-trimethylazanium bromide?
The InChIKey is URHHJJKDJHJRAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NO.BrH/c1-11(2,3)10-6-4-9(8-12)5-7-10;/h4-7,12H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-(hydroxymethyl)phenyl]-trimethylazanium bromide?
[4-(hydroxymethyl)phenyl]-trimethylazanium bromide has a molecular weight of 246.15 g/mol, XLogP of -1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-trimethylazanium bromide is sourced from PubChem (CID 71752812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).