(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide

C34H35BN2O2 — CID 3237385

IUPAC(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
SMILESCCc1ccc[n+](OC(=O)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H15N2O2/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;1-4-9-6-5-7-12(8-9)14-10(13)11(2)3/h1-20H;5-8H,4H2,1-3H3/q-1;+1
InChIKeyICRLQCDUDJODMO-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.71
Rot. Bonds6

About (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide

(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide (PubChem CID 3237385) has the molecular formula C34H35BN2O2 and a molecular weight of 514.48 g/mol. Its IUPAC name is (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide.

Molecular Properties

Compound Name(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
PubChem CID3237385
Molecular FormulaC34H35BN2O2
Molecular Weight514.48 g/mol
Exact Mass514.28
IUPAC Name(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide
SMILESCCc1ccc[n+](OC(=O)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H15N2O2/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;1-4-9-6-5-7-12(8-9)14-10(13)11(2)3/h1-20H;5-8H,4H2,1-3H3/q-1;+1
InChIKeyICRLQCDUDJODMO-UHFFFAOYSA-N
XLogP3.71
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide?
The IUPAC name of (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide (CID 3237385) is (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide.
What is the SMILES notation for (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide?
The canonical SMILES for (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide is CCc1ccc[n+](OC(=O)N(C)C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide?
The InChIKey is ICRLQCDUDJODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C10H15N2O2/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;1-4-9-6-5-7-12(8-9)14-10(13)11(2)3/h1-20H;5-8H,4H2,1-3H3/q-1;+1.
What are the key properties of (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide?
(3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide has a molecular weight of 514.48 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylpyridin-1-ium-1-yl) N,N-dimethylcarbamate;tetraphenylboranuide is sourced from PubChem (CID 3237385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).