2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide

C21H16N5O+ — CID 135505088

IUPAC2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C21H15N5O/c27-21(26-24-14-15-5-9-22-10-6-15)18-13-20(16-7-11-23-12-8-16)25-19-4-2-1-3-17(18)19/h1-14H,(H,26,27)/p+1
InChIKeyNSLOCNHNQFQEKZ-UHFFFAOYSA-O
MW354.39 g/mol
LogP2.87
Rot. Bonds4

About 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide

2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide (PubChem CID 135505088) has the molecular formula C21H16N5O+ and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide
PubChem CID135505088
Molecular FormulaC21H16N5O+
Molecular Weight354.39 g/mol
Exact Mass354.13
IUPAC Name2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide
SMILESO=C(NN=Cc1ccncc1)c1cc(-c2cc[nH+]cc2)nc2ccccc12
InChIInChI=1S/C21H15N5O/c27-21(26-24-14-15-5-9-22-10-6-15)18-13-20(16-7-11-23-12-8-16)25-19-4-2-1-3-17(18)19/h1-14H,(H,26,27)/p+1
InChIKeyNSLOCNHNQFQEKZ-UHFFFAOYSA-O
XLogP2.87
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-propylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
CID 5455020
2-(4-butoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
CID 6873482
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
2-pyridin-4-yl-N-[(Z)-pyridin-2-ylmethylideneamino]quinoline-4-carboxamide
CID 5430588
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 18275081
N-[(3-methylthiophen-2-yl)methylideneamino]-2-pyridin-1-ium-4-ylquinoline-4-carboxamide
CID 135505093
N-[(4-methylphenyl)methylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 2082865
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577415
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 3485372

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide?
The IUPAC name of 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide (CID 135505088) is 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide.
What is the SMILES notation for 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide?
The canonical SMILES for 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide is O=C(NN=Cc1ccncc1)c1cc(-c2cc[nH+]cc2)nc2ccccc12.
What is the InChIKey of 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide?
The InChIKey is NSLOCNHNQFQEKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15N5O/c27-21(26-24-14-15-5-9-22-10-6-15)18-13-20(16-7-11-23-12-8-16)25-19-4-2-1-3-17(18)19/h1-14H,(H,26,27)/p+1.
What are the key properties of 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide?
2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-1-ium-4-yl-N-(pyridin-4-ylmethylideneamino)quinoline-4-carboxamide is sourced from PubChem (CID 135505088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).