boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone

C21H36BNO2 — CID 158501912

IUPACboranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(O)c1ccccc1.CC[N+](C)(C)C.[BH4-]
InChIInChI=1S/C8H10O.C8H8O.C5H14N.BH4/c2*1-7(9)8-5-3-2-4-6-8;1-5-6(2,3)4;/h2-7,9H,1H3;2-6H,1H3;5H2,1-4H3;1H4/q;;+1;-1
InChIKeyHJZNSGDJNWTLFS-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.89
Rot. Bonds3

About boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone

boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone (PubChem CID 158501912) has the molecular formula C21H36BNO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone.

Molecular Properties

Compound Nameboranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone
PubChem CID158501912
Molecular FormulaC21H36BNO2
Molecular Weight345.34 g/mol
Exact Mass345.28
IUPAC Nameboranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone
SMILESCC(=O)c1ccccc1.CC(O)c1ccccc1.CC[N+](C)(C)C.[BH4-]
InChIInChI=1S/C8H10O.C8H8O.C5H14N.BH4/c2*1-7(9)8-5-3-2-4-6-8;1-5-6(2,3)4;/h2-7,9H,1H3;2-6H,1H3;5H2,1-4H3;1H4/q;;+1;-1
InChIKeyHJZNSGDJNWTLFS-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone?
The IUPAC name of boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone (CID 158501912) is boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone.
What is the SMILES notation for boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone?
The canonical SMILES for boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone is CC(=O)c1ccccc1.CC(O)c1ccccc1.CC[N+](C)(C)C.[BH4-].
What is the InChIKey of boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone?
The InChIKey is HJZNSGDJNWTLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C8H8O.C5H14N.BH4/c2*1-7(9)8-5-3-2-4-6-8;1-5-6(2,3)4;/h2-7,9H,1H3;2-6H,1H3;5H2,1-4H3;1H4/q;;+1;-1.
What are the key properties of boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone?
boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone has a molecular weight of 345.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;ethyl(trimethyl)azanium;1-phenylethanol;1-phenylethanone is sourced from PubChem (CID 158501912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).