acetic acid;benzyl(2-phenylethyl)azanium;acetate

C19H25NO4 — CID 56841427

IUPACacetic acid;benzyl(2-phenylethyl)azanium;acetate
SMILESCC(=O)O.CC(=O)[O-].c1ccc(CC[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C15H17N.2C2H4O2/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2*1-2(3)4/h1-10,16H,11-13H2;2*1H3,(H,3,4)
InChIKeyIEFAHYPBFPGNEH-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.84
Rot. Bonds5

About acetic acid;benzyl(2-phenylethyl)azanium;acetate

acetic acid;benzyl(2-phenylethyl)azanium;acetate (PubChem CID 56841427) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is acetic acid;benzyl(2-phenylethyl)azanium;acetate.

Molecular Properties

Compound Nameacetic acid;benzyl(2-phenylethyl)azanium;acetate
PubChem CID56841427
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameacetic acid;benzyl(2-phenylethyl)azanium;acetate
SMILESCC(=O)O.CC(=O)[O-].c1ccc(CC[NH2+]Cc2ccccc2)cc1
InChIInChI=1S/C15H17N.2C2H4O2/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2*1-2(3)4/h1-10,16H,11-13H2;2*1H3,(H,3,4)
InChIKeyIEFAHYPBFPGNEH-UHFFFAOYSA-N
XLogP0.84
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzyl(2-phenylethyl)azanium;acetate?
The IUPAC name of acetic acid;benzyl(2-phenylethyl)azanium;acetate (CID 56841427) is acetic acid;benzyl(2-phenylethyl)azanium;acetate.
What is the SMILES notation for acetic acid;benzyl(2-phenylethyl)azanium;acetate?
The canonical SMILES for acetic acid;benzyl(2-phenylethyl)azanium;acetate is CC(=O)O.CC(=O)[O-].c1ccc(CC[NH2+]Cc2ccccc2)cc1.
What is the InChIKey of acetic acid;benzyl(2-phenylethyl)azanium;acetate?
The InChIKey is IEFAHYPBFPGNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N.2C2H4O2/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15;2*1-2(3)4/h1-10,16H,11-13H2;2*1H3,(H,3,4).
What are the key properties of acetic acid;benzyl(2-phenylethyl)azanium;acetate?
acetic acid;benzyl(2-phenylethyl)azanium;acetate has a molecular weight of 331.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzyl(2-phenylethyl)azanium;acetate is sourced from PubChem (CID 56841427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).