N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide

C43H43BN2O2 — CID 45046824

IUPACN,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide
SMILESCCN(CC)C(=O)[n+]1ccc(/C=C\c2ccc(OC)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H23N2O2/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;1-4-20(5-2)19(22)21-14-12-17(13-15-21)7-6-16-8-10-18(23-3)11-9-16/h1-20H;6-15H,4-5H2,1-3H3/q-1;+1/b;7-6-
InChIKeyQAJZCBNTCOLOLF-VDXOJYAPSA-N
MW630.64 g/mol
LogP6.53
Rot. Bonds9

About N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide

N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide (PubChem CID 45046824) has the molecular formula C43H43BN2O2 and a molecular weight of 630.64 g/mol. Its IUPAC name is N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide.

Molecular Properties

Compound NameN,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide
PubChem CID45046824
Molecular FormulaC43H43BN2O2
Molecular Weight630.64 g/mol
Exact Mass630.34
IUPAC NameN,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide
SMILESCCN(CC)C(=O)[n+]1ccc(/C=C\c2ccc(OC)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C19H23N2O2/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;1-4-20(5-2)19(22)21-14-12-17(13-15-21)7-6-16-8-10-18(23-3)11-9-16/h1-20H;6-15H,4-5H2,1-3H3/q-1;+1/b;7-6-
InChIKeyQAJZCBNTCOLOLF-VDXOJYAPSA-N
XLogP6.53
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 56.53
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-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The IUPAC name of N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide (CID 45046824) is N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide.
What is the SMILES notation for N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The canonical SMILES for N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide is CCN(CC)C(=O)[n+]1ccc(/C=C\c2ccc(OC)cc2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide?
The InChIKey is QAJZCBNTCOLOLF-VDXOJYAPSA-N. The full InChI is InChI=1S/C24H20B.C19H23N2O2/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;1-4-20(5-2)19(22)21-14-12-17(13-15-21)7-6-16-8-10-18(23-3)11-9-16/h1-20H;6-15H,4-5H2,1-3H3/q-1;+1/b;7-6-.
What are the key properties of N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide?
N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide has a molecular weight of 630.64 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(Z)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-carboxamide;tetraphenylboranuide is sourced from PubChem (CID 45046824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).