N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C21H20N4O+2 — CID 58023881

IUPACN-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1[nH]c(-c2cc[nH+]cc2)c2cccc[n+]12
InChIInChI=1S/C21H18N4O/c26-21(23-14-9-16-6-2-1-3-7-16)20-24-19(17-10-12-22-13-11-17)18-8-4-5-15-25(18)20/h1-8,10-13,15H,9,14H2,(H,23,26)/p+2
InChIKeyHNXPWGQKUXKXIQ-UHFFFAOYSA-P
MW344.42 g/mol
LogP2.21
Rot. Bonds5

About N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58023881) has the molecular formula C21H20N4O+2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58023881
Molecular FormulaC21H20N4O+2
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1[nH]c(-c2cc[nH+]cc2)c2cccc[n+]12
InChIInChI=1S/C21H18N4O/c26-21(23-14-9-16-6-2-1-3-7-16)20-24-19(17-10-12-22-13-11-17)18-8-4-5-15-25(18)20/h1-8,10-13,15H,9,14H2,(H,23,26)/p+2
InChIKeyHNXPWGQKUXKXIQ-UHFFFAOYSA-P
XLogP2.21
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-1-pyridin-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023663
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
2,4,5,6-tetrafluoro-1-N,3-N-bis(2-phenylethyl)benzene-1,3-dicarboxamide
CID 1109048
2-phenylethylcarbamothioic S-acid
CID 11116669
2,3,4-trimethyl-N-(2-phenylethyl)benzamide
CID 84533517
N-(2-phenylethyl)-2-pyridin-1-ium-1-ylacetamide
CID 13133471
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
4-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)benzamide
CID 100577407
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
3-(2-phenylethylcarbamoyl)pyrazine-2-carboxylic acid
CID 1207738
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58023881) is N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(NCCc1ccccc1)c1[nH]c(-c2cc[nH+]cc2)c2cccc[n+]12.
What is the InChIKey of N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is HNXPWGQKUXKXIQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H18N4O/c26-21(23-14-9-16-6-2-1-3-7-16)20-24-19(17-10-12-22-13-11-17)18-8-4-5-15-25(18)20/h1-8,10-13,15H,9,14H2,(H,23,26)/p+2.
What are the key properties of N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-1-pyridin-1-ium-4-yl-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).