[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide

C17H27Br2NO3 — CID 3064905

IUPAC[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide
SMILESCCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C17H27BrNO3.BrH/c1-4-5-10-22-13-16(20)11-19(2,3)12-17(21)14-6-8-15(18)9-7-14;/h6-9,16,20H,4-5,10-13H2,1-3H3;1H/q+1;/p-1
InChIKeyQGTCIGWSUADFCO-UHFFFAOYSA-M
MW453.22 g/mol
LogP-0.11
Rot. Bonds10

About [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide

[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide (PubChem CID 3064905) has the molecular formula C17H27Br2NO3 and a molecular weight of 453.22 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide
PubChem CID3064905
Molecular FormulaC17H27Br2NO3
Molecular Weight453.22 g/mol
Exact Mass451.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide
SMILESCCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C17H27BrNO3.BrH/c1-4-5-10-22-13-16(20)11-19(2,3)12-17(21)14-6-8-15(18)9-7-14;/h6-9,16,20H,4-5,10-13H2,1-3H3;1H/q+1;/p-1
InChIKeyQGTCIGWSUADFCO-UHFFFAOYSA-M
XLogP-0.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide (CID 3064905) is [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide is CCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1.[Br-].
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide?
The InChIKey is QGTCIGWSUADFCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H27BrNO3.BrH/c1-4-5-10-22-13-16(20)11-19(2,3)12-17(21)14-6-8-15(18)9-7-14;/h6-9,16,20H,4-5,10-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide?
[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide has a molecular weight of 453.22 g/mol, XLogP of -0.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium bromide is sourced from PubChem (CID 3064905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).