(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide

C23H32BrNO5 — CID 89415359

IUPAC(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide
SMILESC[N+](CCOCCO)(CCOCCO)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H32NO5.BrH/c1-24(11-15-28-17-13-25,12-16-29-18-14-26)19-20-7-9-22(10-8-20)23(27)21-5-3-2-4-6-21;/h2-10,25-26H,11-19H2,1H3;1H/q+1;/p-1
InChIKeyUCFMTMOTKBZGEH-UHFFFAOYSA-M
MW482.42 g/mol
LogP-1.11
Rot. Bonds14

About (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide

(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide (PubChem CID 89415359) has the molecular formula C23H32BrNO5 and a molecular weight of 482.42 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide
PubChem CID89415359
Molecular FormulaC23H32BrNO5
Molecular Weight482.42 g/mol
Exact Mass481.15
IUPAC Name(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide
SMILESC[N+](CCOCCO)(CCOCCO)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H32NO5.BrH/c1-24(11-15-28-17-13-25,12-16-29-18-14-26)19-20-7-9-22(10-8-20)23(27)21-5-3-2-4-6-21;/h2-10,25-26H,11-19H2,1H3;1H/q+1;/p-1
InChIKeyUCFMTMOTKBZGEH-UHFFFAOYSA-M
XLogP-1.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide (CID 89415359) is (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide is C[N+](CCOCCO)(CCOCCO)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide?
The InChIKey is UCFMTMOTKBZGEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO5.BrH/c1-24(11-15-28-17-13-25,12-16-29-18-14-26)19-20-7-9-22(10-8-20)23(27)21-5-3-2-4-6-21;/h2-10,25-26H,11-19H2,1H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide?
(4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide has a molecular weight of 482.42 g/mol, XLogP of -1.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide is sourced from PubChem (CID 89415359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).