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

C29H31N5O3+2 — CID 101004186

IUPAC2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCC[n+]1ccc(-c2cc[n+](CCCNC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)cc1
InChIInChI=1S/C29H29N5O3/c1-2-3-14-33-16-7-22(8-17-33)23-9-18-34(19-10-23)15-4-11-32-28(35)24-5-12-30-26(20-24)27-21-25(29(36)37)6-13-31-27/h5-10,12-13,16-21H,2-4,11,14-15H2,1H3/p+2
InChIKeySFYHDANRIGCCJS-UHFFFAOYSA-P
MW497.60 g/mol
LogP3.70
Rot. Bonds11

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

2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 101004186) has the molecular formula C29H31N5O3+2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
PubChem CID101004186
Molecular FormulaC29H31N5O3+2
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid
SMILESCCCC[n+]1ccc(-c2cc[n+](CCCNC(=O)c3ccnc(-c4cc(C(=O)O)ccn4)c3)cc2)cc1
InChIInChI=1S/C29H29N5O3/c1-2-3-14-33-16-7-22(8-17-33)23-9-18-34(19-10-23)15-4-11-32-28(35)24-5-12-30-26(20-24)27-21-25(29(36)37)6-13-31-27/h5-10,12-13,16-21H,2-4,11,14-15H2,1H3/p+2
InChIKeySFYHDANRIGCCJS-UHFFFAOYSA-P
XLogP3.70
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.70
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-butylpyridin-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-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 101004186) is 2-[4-[3-[4-(1-butylpyridin-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-butylpyridin-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-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is CCCC[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-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
The InChIKey is SFYHDANRIGCCJS-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H29N5O3/c1-2-3-14-33-16-7-22(8-17-33)23-9-18-34(19-10-23)15-4-11-32-28(35)24-5-12-30-26(20-24)27-21-25(29(36)37)6-13-31-27/h5-10,12-13,16-21H,2-4,11,14-15H2,1H3/p+2.
What are the key properties of 2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid?
2-[4-[3-[4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 497.60 g/mol, XLogP of 3.70, 11 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-butylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propylcarbamoyl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 101004186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).