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

C17H27BrNO3+ — CID 3064906

IUPAC[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium
SMILESCCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrNO3/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/q+1
InChIKeyQPUNXBWVYHQJHB-UHFFFAOYSA-N
MW373.31 g/mol
LogP2.89
Rot. Bonds10

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

[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium (PubChem CID 3064906) has the molecular formula C17H27BrNO3+ and a molecular weight of 373.31 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium
PubChem CID3064906
Molecular FormulaC17H27BrNO3+
Molecular Weight373.31 g/mol
Exact Mass372.12
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium
SMILESCCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H27BrNO3/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/q+1
InChIKeyQPUNXBWVYHQJHB-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 52.89
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?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium (CID 3064906) is [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium is CCCCOCC(O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium?
The InChIKey is QPUNXBWVYHQJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrNO3/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/q+1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium?
[2-(4-bromophenyl)-2-oxoethyl]-(3-butoxy-2-hydroxypropyl)-dimethylazanium has a molecular weight of 373.31 g/mol, XLogP of 2.89, 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 is sourced from PubChem (CID 3064906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).