1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

C16H23N5O3+2 — CID 9232734

IUPAC1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O
InChIInChI=1S/C16H21N5O3/c1-2-7-20-14(22)15(23)21(16(20)24)12-18-8-10-19(11-9-18)13-5-3-4-6-17-13/h3-6H,2,7-12H2,1H3/p+2
InChIKeyZDUHAWFJJBQAKC-UHFFFAOYSA-P
MW333.39 g/mol
LogP-1.64
Rot. Bonds5

About 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione

1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 9232734) has the molecular formula C16H23N5O3+2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID9232734
Molecular FormulaC16H23N5O3+2
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione
SMILESCCCN1C(=O)C(=O)N(C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O
InChIInChI=1S/C16H21N5O3/c1-2-7-20-14(22)15(23)21(16(20)24)12-18-8-10-19(11-9-18)13-5-3-4-6-17-13/h3-6H,2,7-12H2,1H3/p+2
InChIKeyZDUHAWFJJBQAKC-UHFFFAOYSA-P
XLogP-1.64
TPSA79.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9243472
1-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9238771
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
3-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9459459
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
1-(2-methylphenyl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazole-2-thione
CID 9243478
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6950624
ethyl 4,5-dimethyl-2-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 7441459
5-cyclopropyl-4-ethyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232536
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8615526
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione (CID 9232734) is 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is CCCN1C(=O)C(=O)N(C[NH+]2CCN(c3cccc[nH+]3)CC2)C1=O.
What is the InChIKey of 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is ZDUHAWFJJBQAKC-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H21N5O3/c1-2-7-20-14(22)15(23)21(16(20)24)12-18-8-10-19(11-9-18)13-5-3-4-6-17-13/h3-6H,2,7-12H2,1H3/p+2.
What are the key properties of 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione?
1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 333.39 g/mol, XLogP of -1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 9232734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).