2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide

C45H49BN2O2 — CID 156907970

IUPAC2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
SMILESCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-12-22-13-10-20(11-14-22)5-4-19-6-8-21(9-7-19)23(15-17-24)16-18-25/h1-20H;4-11,13-14,24-25H,2-3,12,15-18H2,1H3/q-1;+1
InChIKeyHJPKHEBYKIQBFG-UHFFFAOYSA-N
MW660.71 g/mol
LogP5.80
Rot. Bonds14

About 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide

2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide (PubChem CID 156907970) has the molecular formula C45H49BN2O2 and a molecular weight of 660.71 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
PubChem CID156907970
Molecular FormulaC45H49BN2O2
Molecular Weight660.71 g/mol
Exact Mass660.39
IUPAC Name2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
SMILESCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-12-22-13-10-20(11-14-22)5-4-19-6-8-21(9-7-19)23(15-17-24)16-18-25/h1-20H;4-11,13-14,24-25H,2-3,12,15-18H2,1H3/q-1;+1
InChIKeyHJPKHEBYKIQBFG-UHFFFAOYSA-N
XLogP5.80
TPSA47.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide?
The IUPAC name of 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide (CID 156907970) is 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide.
What is the SMILES notation for 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide?
The canonical SMILES for 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide is CCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide?
The InChIKey is HJPKHEBYKIQBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C21H29N2O2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-2-3-12-22-13-10-20(11-14-22)5-4-19-6-8-21(9-7-19)23(15-17-24)16-18-25/h1-20H;4-11,13-14,24-25H,2-3,12,15-18H2,1H3/q-1;+1.
What are the key properties of 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide?
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide has a molecular weight of 660.71 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide is sourced from PubChem (CID 156907970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).