2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

C26H25N5O3+2 — CID 100929924

IUPAC2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCNC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)cc1
InChIInChI=1S/C26H23N5O3/c1-30-13-5-19(6-14-30)20-7-15-31(16-8-20)12-2-9-29-25(32)21-3-10-27-23(17-21)24-18-22(26(33)34)4-11-28-24/h3-8,10-11,13-18H,2,9,12H2,1H3/p+2
InChIKeyZWCZHWKDXCVWIB-UHFFFAOYSA-P
MW455.52 g/mol
LogP2.44
Rot. Bonds8

About 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid

2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 100929924) has the molecular formula C26H25N5O3+2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID100929924
Molecular FormulaC26H25N5O3+2
Molecular Weight455.52 g/mol
Exact Mass455.19
IUPAC Name2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCNC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)cc1
InChIInChI=1S/C26H23N5O3/c1-30-13-5-19(6-14-30)20-7-15-31(16-8-20)12-2-9-29-25(32)21-3-10-27-23(17-21)24-18-22(26(33)34)4-11-28-24/h3-8,10-11,13-18H,2,9,12H2,1H3/p+2
InChIKeyZWCZHWKDXCVWIB-UHFFFAOYSA-P
XLogP2.44
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Bipyridine-4-Carboxylic Acid
CID 9942424
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
2-[[[(3R)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 91938043
2-[[[(3R)-1-ethyl-2-oxopiperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 118420859
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
CID 127030272
2-[4-(2-Azaniumylethylcarbamoyl)-2-pyridinyl]pyridine-4-carboxylate
CID 72200351
2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]pyridin-2-yl]pyridine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 76317452
methyl 2-[4-[[4-[(1S,2R)-2-aminocyclopropyl]phenyl]carbamoyl]-2-pyridinyl]pyridine-4-carboxylate;hydrochloride
CID 76321186
N-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzamide
CID 145970182
2-[4-[2-[Hexyl(methyl)amino]ethylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 155518256

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 100929924) is 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is C[n+]1ccc(-c2cc[n+](CCCNC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is ZWCZHWKDXCVWIB-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H23N5O3/c1-30-13-5-19(6-14-30)20-7-15-31(16-8-20)12-2-9-29-25(32)21-3-10-27-23(17-21)24-18-22(26(33)34)4-11-28-24/h3-8,10-11,13-18H,2,9,12H2,1H3/p+2.
What are the key properties of 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 100929924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).