1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide

C36H34BN — CID 19432201

IUPAC1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide
SMILESCC[n+]1c(C)ccc2ccccc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C12H14N/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;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13/h1-20H;4-9H,3H2,1-2H3/q-1;+1
InChIKeyVWQQCHLIFXVADL-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.52
Rot. Bonds5

About 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide

1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide (PubChem CID 19432201) has the molecular formula C36H34BN and a molecular weight of 491.49 g/mol. Its IUPAC name is 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide.

Molecular Properties

Compound Name1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide
PubChem CID19432201
Molecular FormulaC36H34BN
Molecular Weight491.49 g/mol
Exact Mass491.28
IUPAC Name1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide
SMILESCC[n+]1c(C)ccc2ccccc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C12H14N/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;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13/h1-20H;4-9H,3H2,1-2H3/q-1;+1
InChIKeyVWQQCHLIFXVADL-UHFFFAOYSA-N
XLogP5.52
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,7-dimethyl-1-propylquinolin-1-ium;tetraphenylboranuide
CID 19877864
2-chloro-1-ethylquinolin-1-ium tetrafluoroborate
CID 13211342
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
methanamine;tetraphenylboranuide
CID 175835863
tetraphenylboranuide;triethylazanium
CID 11080326
dimethylphosphanium;tetraphenylboranuide
CID 174900648
1-ethyl-2-methylquinolin-1-ium-4-amine
CID 75478982
4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
CID 174934257
CID 174934257
calcium;tetraphenylboranuide;iodide
CID 23136649
bromo(triethyl)silane;tetraphenylboranuide
CID 174492282
2-methyl-1-(1-methylnaphthalen-2-yl)quinolin-1-ium
CID 170403008

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide?
The IUPAC name of 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide (CID 19432201) is 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide.
What is the SMILES notation for 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide?
The canonical SMILES for 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide is CC[n+]1c(C)ccc2ccccc21.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide?
The InChIKey is VWQQCHLIFXVADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C12H14N/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;1-3-13-10(2)8-9-11-6-4-5-7-12(11)13/h1-20H;4-9H,3H2,1-2H3/q-1;+1.
What are the key properties of 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide?
1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide has a molecular weight of 491.49 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methylquinolin-1-ium;tetraphenylboranuide is sourced from PubChem (CID 19432201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).