N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride

C16H13ClN4O — CID 134111140

IUPACN,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride
SMILESO=C(Nc1ccncc1)c1ccc[n+](-c2ccncc2)c1.[Cl-]
InChIInChI=1S/C16H12N4O.ClH/c21-16(19-14-3-7-17-8-4-14)13-2-1-11-20(12-13)15-5-9-18-10-6-15;/h1-12H;1H
InChIKeyBKWHSQTXEJAQSV-UHFFFAOYSA-N
MW312.76 g/mol
LogP-0.99
Rot. Bonds3

About N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride

N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride (PubChem CID 134111140) has the molecular formula C16H13ClN4O and a molecular weight of 312.76 g/mol. Its IUPAC name is N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound NameN,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride
PubChem CID134111140
Molecular FormulaC16H13ClN4O
Molecular Weight312.76 g/mol
Exact Mass312.08
IUPAC NameN,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride
SMILESO=C(Nc1ccncc1)c1ccc[n+](-c2ccncc2)c1.[Cl-]
InChIInChI=1S/C16H12N4O.ClH/c21-16(19-14-3-7-17-8-4-14)13-2-1-11-20(12-13)15-5-9-18-10-6-15;/h1-12H;1H
InChIKeyBKWHSQTXEJAQSV-UHFFFAOYSA-N
XLogP-0.99
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
3-chloro-N-pyridin-4-ylbenzamide
CID 849128
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
4-phenyl-N-pyridin-4-ylbenzamide;hydrochloride
CID 163329221
4-ethyl-N-pyridin-4-ylbenzamide
CID 2712552
2-benzamido-N-pyridin-4-ylbenzamide
CID 730926
3-carbamothioyl-N-pyridin-4-ylbenzamide
CID 24700505
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162
1-N,4-N-bis(4-pyridin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 171423296
N-pyridin-4-ylquinoline-6-carboxamide
CID 53313330
N-pyridin-4-yl-3-(pyrimidin-2-ylamino)benzamide
CID 39954034
N-pyridin-4-yl-2-[2-(pyridin-4-ylcarbamoyl)phenyl]benzamide
CID 23793145

Frequently Asked Questions

What is the IUPAC name of N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride?
The IUPAC name of N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride (CID 134111140) is N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride is O=C(Nc1ccncc1)c1ccc[n+](-c2ccncc2)c1.[Cl-].
What is the InChIKey of N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride?
The InChIKey is BKWHSQTXEJAQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O.ClH/c21-16(19-14-3-7-17-8-4-14)13-2-1-11-20(12-13)15-5-9-18-10-6-15;/h1-12H;1H.
What are the key properties of N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride?
N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride has a molecular weight of 312.76 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dipyridin-4-ylpyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 134111140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).