N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide

C35H37BN2O2 — CID 3239834

IUPACN,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide
SMILESCCN(CC)C(=O)[n+]1ccc(OC)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C11H17N2O2/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;1-4-12(5-2)11(14)13-8-6-10(15-3)7-9-13/h1-20H;6-9H,4-5H2,1-3H3/q-1;+1
InChIKeyNWHIILWDTYZIBX-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.36
Rot. Bonds7

About N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide

N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide (PubChem CID 3239834) has the molecular formula C35H37BN2O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide.

Molecular Properties

Compound NameN,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide
PubChem CID3239834
Molecular FormulaC35H37BN2O2
Molecular Weight528.51 g/mol
Exact Mass528.29
IUPAC NameN,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide
SMILESCCN(CC)C(=O)[n+]1ccc(OC)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C11H17N2O2/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;1-4-12(5-2)11(14)13-8-6-10(15-3)7-9-13/h1-20H;6-9H,4-5H2,1-3H3/q-1;+1
InChIKeyNWHIILWDTYZIBX-UHFFFAOYSA-N
XLogP4.36
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'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 N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The IUPAC name of N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide (CID 3239834) is N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide.
What is the SMILES notation for N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The canonical SMILES for N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide is CCN(CC)C(=O)[n+]1ccc(OC)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The InChIKey is NWHIILWDTYZIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C11H17N2O2/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;1-4-12(5-2)11(14)13-8-6-10(15-3)7-9-13/h1-20H;6-9H,4-5H2,1-3H3/q-1;+1.
What are the key properties of N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide?
N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide has a molecular weight of 528.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-methoxypyridin-1-ium-1-carboxamide;tetraphenylboranuide is sourced from PubChem (CID 3239834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).