11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium

C23H41BNO3S+ — CID 142202238

IUPAC11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H41BNO3S/c1-4-25(2,3)18-12-10-8-6-5-7-9-11-13-19-29-20-23(26)21-14-16-22(17-15-21)24(27)28/h14-17,27-28H,4-13,18-20H2,1-3H3/q+1
InChIKeyYMDLOZCUODBHEO-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.89
Rot. Bonds17

About 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium

11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium (PubChem CID 142202238) has the molecular formula C23H41BNO3S+ and a molecular weight of 422.46 g/mol. Its IUPAC name is 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium
PubChem CID142202238
Molecular FormulaC23H41BNO3S+
Molecular Weight422.46 g/mol
Exact Mass422.29
IUPAC Name11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C23H41BNO3S/c1-4-25(2,3)18-12-10-8-6-5-7-9-11-13-19-29-20-23(26)21-14-16-22(17-15-21)24(27)28/h14-17,27-28H,4-13,18-20H2,1-3H3/q+1
InChIKeyYMDLOZCUODBHEO-UHFFFAOYSA-N
XLogP3.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride
CID 162329285
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
1-(4-bromophenyl)-2-pentylsulfanylethanone
CID 107752481
S-[6-[2-(4-bromophenyl)-2-oxoethyl]sulfanylhexyl] 4-bromobenzenecarbothioate
CID 3556732
2-pentylsulfanyl-1-(4-phenylphenyl)ethanone
CID 129028325
1-(4-nitrophenyl)-2-pentylsulfanylethanone
CID 107752457
N-[4-(2-butylsulfanylacetyl)phenyl]acetamide
CID 71201159
2-[3-(diethylamino)propylsulfanyl]-1-phenylethanone
CID 59233394
1-(4-hydroxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
CID 66128094
1-(4-methylsulfanylphenyl)-2-propylsulfanylethanone
CID 43802078
2-(3-methoxypropylsulfanyl)-1-(4-methylphenyl)ethanone
CID 63857930
ethyl-[4-[ethyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 25995

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium?
The IUPAC name of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium (CID 142202238) is 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium.
What is the SMILES notation for 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium?
The canonical SMILES for 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium is CC[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium?
The InChIKey is YMDLOZCUODBHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41BNO3S/c1-4-25(2,3)18-12-10-8-6-5-7-9-11-13-19-29-20-23(26)21-14-16-22(17-15-21)24(27)28/h14-17,27-28H,4-13,18-20H2,1-3H3/q+1.
What are the key properties of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium?
11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium has a molecular weight of 422.46 g/mol, XLogP of 3.89, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-ethyl-dimethylazanium is sourced from PubChem (CID 142202238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).