benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium

C18H24NO+ — CID 58225776

IUPACbenzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
SMILESCC(c1ccccc1)C(O)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C18H24NO/c1-15(17-12-8-5-9-13-17)18(20)19(2,3)14-16-10-6-4-7-11-16/h4-13,15,18,20H,14H2,1-3H3/q+1
InChIKeyIUBATGBYRRUSQY-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.39
Rot. Bonds5

About benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium

benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium (PubChem CID 58225776) has the molecular formula C18H24NO+ and a molecular weight of 270.40 g/mol. Its IUPAC name is benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium.

Molecular Properties

Compound Namebenzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
PubChem CID58225776
Molecular FormulaC18H24NO+
Molecular Weight270.40 g/mol
Exact Mass270.19
IUPAC Namebenzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium
SMILESCC(c1ccccc1)C(O)[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C18H24NO/c1-15(17-12-8-5-9-13-17)18(20)19(2,3)14-16-10-6-4-7-11-16/h4-13,15,18,20H,14H2,1-3H3/q+1
InChIKeyIUBATGBYRRUSQY-UHFFFAOYSA-N
XLogP3.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium?
The IUPAC name of benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium (CID 58225776) is benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium.
What is the SMILES notation for benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium?
The canonical SMILES for benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium is CC(c1ccccc1)C(O)[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium?
The InChIKey is IUBATGBYRRUSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO/c1-15(17-12-8-5-9-13-17)18(20)19(2,3)14-16-10-6-4-7-11-16/h4-13,15,18,20H,14H2,1-3H3/q+1.
What are the key properties of benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium?
benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium has a molecular weight of 270.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1-hydroxy-2-phenylpropyl)-dimethylazanium is sourced from PubChem (CID 58225776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).