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

C50H61BN2O9 — CID 139777946

IUPACbis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1C(=O)OC1CCCCC1.CCO[n+]1ccccc1C(=O)OC1CCCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C14H20NO3/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*1-2-17-15-11-7-6-10-13(15)14(16)18-12-8-4-3-5-9-12/h1-9,11-16H,10,17-18H2;2*6-7,10-12H,2-5,8-9H2,1H3/q-2;2*+1
InChIKeyVUAVHUCCOWQWGP-UHFFFAOYSA-N
MW844.86 g/mol
LogP6.35
Rot. Bonds16

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

bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (PubChem CID 139777946) has the molecular formula C50H61BN2O9 and a molecular weight of 844.86 g/mol. Its IUPAC name is bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.

Molecular Properties

Compound Namebis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
PubChem CID139777946
Molecular FormulaC50H61BN2O9
Molecular Weight844.86 g/mol
Exact Mass844.45
IUPAC Namebis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane
SMILESCCO[n+]1ccccc1C(=O)OC1CCCCC1.CCO[n+]1ccccc1C(=O)OC1CCCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C14H20NO3/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*1-2-17-15-11-7-6-10-13(15)14(16)18-12-8-4-3-5-9-12/h1-9,11-16H,10,17-18H2;2*6-7,10-12H,2-5,8-9H2,1H3/q-2;2*+1
InChIKeyVUAVHUCCOWQWGP-UHFFFAOYSA-N
XLogP6.35
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.86
LogP ≤ 56.35
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(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The IUPAC name of bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane (CID 139777946) is bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane.
What is the SMILES notation for bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The canonical SMILES for bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is CCO[n+]1ccccc1C(=O)OC1CCCCC1.CCO[n+]1ccccc1C(=O)OC1CCCCC1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
The InChIKey is VUAVHUCCOWQWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C14H20NO3/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*1-2-17-15-11-7-6-10-13(15)14(16)18-12-8-4-3-5-9-12/h1-9,11-16H,10,17-18H2;2*6-7,10-12H,2-5,8-9H2,1H3/q-2;2*+1.
What are the key properties of bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane?
bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane has a molecular weight of 844.86 g/mol, XLogP of 6.35, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexyl 1-ethoxypyridin-1-ium-2-carboxylate);dioxido(4,4,4-triphenylbutoxy)borane is sourced from PubChem (CID 139777946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).