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

C42H43BN2O — CID 15219577

IUPAC2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H23N2O/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;1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17/h1-20H;4-13,21H,3,14-15H2,1-2H3/q-1;+1
InChIKeyVQUVCIYMYJAJIZ-UHFFFAOYSA-N
MW602.63 g/mol
LogP5.56
Rot. Bonds10

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

2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide (PubChem CID 15219577) has the molecular formula C42H43BN2O and a molecular weight of 602.63 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide.

Molecular Properties

Compound Name2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide
PubChem CID15219577
Molecular FormulaC42H43BN2O
Molecular Weight602.63 g/mol
Exact Mass602.35
IUPAC Name2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H23N2O/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;1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17/h1-20H;4-13,21H,3,14-15H2,1-2H3/q-1;+1
InChIKeyVQUVCIYMYJAJIZ-UHFFFAOYSA-N
XLogP5.56
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide?
The IUPAC name of 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide (CID 15219577) is 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide.
What is the SMILES notation for 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide?
The canonical SMILES for 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide is CCN(CCO)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide?
The InChIKey is VQUVCIYMYJAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C18H23N2O/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;1-3-20(14-15-21)18-8-6-16(7-9-18)4-5-17-10-12-19(2)13-11-17/h1-20H;4-13,21H,3,14-15H2,1-2H3/q-1;+1.
What are the key properties of 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide?
2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide has a molecular weight of 602.63 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethanol;tetraphenylboranuide is sourced from PubChem (CID 15219577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).