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

C42H43BN4O9 — CID 139778079

IUPACbis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1C(=O)OCC#N.CCO[n+]1ccccc1C(=O)OCC#N.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C10H11N2O3/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*1-2-15-12-7-4-3-5-9(12)10(13)14-8-6-11/h1-9,11-16H,10,17-18H2;2*3-5,7H,2,8H2,1H3/q-2;2*+1
InChIKeyJKLJMYLIWUZIGV-UHFFFAOYSA-N
MW758.64 g/mol
LogP2.73
Rot. Bonds16

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

bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139778079) has the molecular formula C42H43BN4O9 and a molecular weight of 758.64 g/mol. Its IUPAC name is bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139778079
Molecular FormulaC42H43BN4O9
Molecular Weight758.64 g/mol
Exact Mass758.31
IUPAC Namebis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1C(=O)OCC#N.CCO[n+]1ccccc1C(=O)OCC#N.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C10H11N2O3/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*1-2-15-12-7-4-3-5-9(12)10(13)14-8-6-11/h1-9,11-16H,10,17-18H2;2*3-5,7H,2,8H2,1H3/q-2;2*+1
InChIKeyJKLJMYLIWUZIGV-UHFFFAOYSA-N
XLogP2.73
TPSA181.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (CID 139778079) is bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is CCO[n+]1ccccc1C(=O)OCC#N.CCO[n+]1ccccc1C(=O)OCC#N.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is JKLJMYLIWUZIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C10H11N2O3/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*1-2-15-12-7-4-3-5-9(12)10(13)14-8-6-11/h1-9,11-16H,10,17-18H2;2*3-5,7H,2,8H2,1H3/q-2;2*+1.
What are the key properties of bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 758.64 g/mol, XLogP of 2.73, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyanomethyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139778079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).