11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride

C22H39BClNO3S — CID 162329285

IUPAC11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1.[Cl-]
InChIInChI=1S/C22H39BNO3S.ClH/c1-24(2,3)17-11-9-7-5-4-6-8-10-12-18-28-19-22(25)20-13-15-21(16-14-20)23(26)27;/h13-16,26-27H,4-12,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyQVTQLLMIFQGPAG-UHFFFAOYSA-M
MW443.89 g/mol
LogP0.50
Rot. Bonds16

About 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride

11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride (PubChem CID 162329285) has the molecular formula C22H39BClNO3S and a molecular weight of 443.89 g/mol. Its IUPAC name is 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride.

Molecular Properties

Compound Name11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride
PubChem CID162329285
Molecular FormulaC22H39BClNO3S
Molecular Weight443.89 g/mol
Exact Mass443.24
IUPAC Name11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1.[Cl-]
InChIInChI=1S/C22H39BNO3S.ClH/c1-24(2,3)17-11-9-7-5-4-6-8-10-12-18-28-19-22(25)20-13-15-21(16-14-20)23(26)27;/h13-16,26-27H,4-12,17-19H2,1-3H3;1H/q+1;/p-1
InChIKeyQVTQLLMIFQGPAG-UHFFFAOYSA-M
XLogP0.50
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 50.50
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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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride?
The IUPAC name of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride (CID 162329285) is 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride.
What is the SMILES notation for 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride?
The canonical SMILES for 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride is C[N+](C)(C)CCCCCCCCCCCSCC(=O)c1ccc(B(O)O)cc1.[Cl-].
What is the InChIKey of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride?
The InChIKey is QVTQLLMIFQGPAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H39BNO3S.ClH/c1-24(2,3)17-11-9-7-5-4-6-8-10-12-18-28-19-22(25)20-13-15-21(16-14-20)23(26)27;/h13-16,26-27H,4-12,17-19H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride?
11-[2-(4-boronophenyl)-2-oxoethyl]sulfanylundecyl-trimethylazanium chloride has a molecular weight of 443.89 g/mol, XLogP of 0.50, 16 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-trimethylazanium chloride is sourced from PubChem (CID 162329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).