(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide

C45H41BN2O3 — CID 126476762

IUPAC(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide
SMILESCOc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H21N2O3/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;1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h1-20H;4-15H,1-3H3/q-1;+1
InChIKeyWEKNXYFEPCOAJE-UHFFFAOYSA-N
MW668.65 g/mol
LogP7.05
Rot. Bonds8

About (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide

(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide (PubChem CID 126476762) has the molecular formula C45H41BN2O3 and a molecular weight of 668.65 g/mol. Its IUPAC name is (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide.

Molecular Properties

Compound Name(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide
PubChem CID126476762
Molecular FormulaC45H41BN2O3
Molecular Weight668.65 g/mol
Exact Mass668.32
IUPAC Name(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide
SMILESCOc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C21H21N2O3/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;1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h1-20H;4-15H,1-3H3/q-1;+1
InChIKeyWEKNXYFEPCOAJE-UHFFFAOYSA-N
XLogP7.05
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide?
The IUPAC name of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide (CID 126476762) is (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide.
What is the SMILES notation for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide?
The canonical SMILES for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide is COc1cc(C)[n+](OC(=O)N(c2ccccc2)c2ccccc2)c(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide?
The InChIKey is WEKNXYFEPCOAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C21H21N2O3/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;1-16-14-20(25-3)15-17(2)23(16)26-21(24)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h1-20H;4-15H,1-3H3/q-1;+1.
What are the key properties of (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide?
(4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide has a molecular weight of 668.65 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,6-dimethylpyridin-1-ium-1-yl) N,N-diphenylcarbamate;tetraphenylboranuide is sourced from PubChem (CID 126476762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).