tributyl-(2-hydroxy-1-phenylethyl)azanium

C20H36NO+ — CID 19964081

IUPACtributyl-(2-hydroxy-1-phenylethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CO)c1ccccc1
InChIInChI=1S/C20H36NO/c1-4-7-15-21(16-8-5-2,17-9-6-3)20(18-22)19-13-11-10-12-14-19/h10-14,20,22H,4-9,15-18H2,1-3H3/q+1
InChIKeyHQOUPYMCKCPARD-UHFFFAOYSA-N
MW306.51 g/mol
LogP4.94
Rot. Bonds12

About tributyl-(2-hydroxy-1-phenylethyl)azanium

tributyl-(2-hydroxy-1-phenylethyl)azanium (PubChem CID 19964081) has the molecular formula C20H36NO+ and a molecular weight of 306.51 g/mol. Its IUPAC name is tributyl-(2-hydroxy-1-phenylethyl)azanium.

Molecular Properties

Compound Nametributyl-(2-hydroxy-1-phenylethyl)azanium
PubChem CID19964081
Molecular FormulaC20H36NO+
Molecular Weight306.51 g/mol
Exact Mass306.28
IUPAC Nametributyl-(2-hydroxy-1-phenylethyl)azanium
SMILESCCCC[N+](CCCC)(CCCC)C(CO)c1ccccc1
InChIInChI=1S/C20H36NO/c1-4-7-15-21(16-8-5-2,17-9-6-3)20(18-22)19-13-11-10-12-14-19/h10-14,20,22H,4-9,15-18H2,1-3H3/q+1
InChIKeyHQOUPYMCKCPARD-UHFFFAOYSA-N
XLogP4.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-(2-hydroxy-1-phenylethyl)azanium?
The IUPAC name of tributyl-(2-hydroxy-1-phenylethyl)azanium (CID 19964081) is tributyl-(2-hydroxy-1-phenylethyl)azanium.
What is the SMILES notation for tributyl-(2-hydroxy-1-phenylethyl)azanium?
The canonical SMILES for tributyl-(2-hydroxy-1-phenylethyl)azanium is CCCC[N+](CCCC)(CCCC)C(CO)c1ccccc1.
What is the InChIKey of tributyl-(2-hydroxy-1-phenylethyl)azanium?
The InChIKey is HQOUPYMCKCPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36NO/c1-4-7-15-21(16-8-5-2,17-9-6-3)20(18-22)19-13-11-10-12-14-19/h10-14,20,22H,4-9,15-18H2,1-3H3/q+1.
What are the key properties of tributyl-(2-hydroxy-1-phenylethyl)azanium?
tributyl-(2-hydroxy-1-phenylethyl)azanium has a molecular weight of 306.51 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(2-hydroxy-1-phenylethyl)azanium is sourced from PubChem (CID 19964081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).