bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane

C46H57BN2O9 — CID 139778109

IUPACbis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCCCOC(=O)c1cccc[n+]1OCC.CCCCOC(=O)c1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C12H18NO3/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-3-5-10-15-12(14)11-8-6-7-9-13(11)16-4-2/h1-9,11-16H,10,17-18H2;2*6-9H,3-5,10H2,1-2H3/q-2;2*+1
InChIKeyIJORUVBUFFLIDL-UHFFFAOYSA-N
MW792.78 g/mol
LogP5.28
Rot. Bonds20

About bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane

bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139778109) has the molecular formula C46H57BN2O9 and a molecular weight of 792.78 g/mol. Its IUPAC name is bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139778109
Molecular FormulaC46H57BN2O9
Molecular Weight792.78 g/mol
Exact Mass792.42
IUPAC Namebis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCCCOC(=O)c1cccc[n+]1OCC.CCCCOC(=O)c1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C12H18NO3/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-3-5-10-15-12(14)11-8-6-7-9-13(11)16-4-2/h1-9,11-16H,10,17-18H2;2*6-9H,3-5,10H2,1-2H3/q-2;2*+1
InChIKeyIJORUVBUFFLIDL-UHFFFAOYSA-N
XLogP5.28
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.78
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (CID 139778109) is bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is CCCCOC(=O)c1cccc[n+]1OCC.CCCCOC(=O)c1cccc[n+]1OCC.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is IJORUVBUFFLIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C12H18NO3/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-3-5-10-15-12(14)11-8-6-7-9-13(11)16-4-2/h1-9,11-16H,10,17-18H2;2*6-9H,3-5,10H2,1-2H3/q-2;2*+1.
What are the key properties of bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 792.78 g/mol, XLogP of 5.28, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139778109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).