1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium

C13H23N3O2S+2 — CID 4742683

IUPAC1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2cc[nH+]cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-2-11-19(17,18)16-9-7-15(8-10-16)12-13-3-5-14-6-4-13/h3-6H,2,7-12H2,1H3/p+2
InChIKeyZPLRHSJRQRRHEO-UHFFFAOYSA-P
MW285.41 g/mol
LogP-1.06
Rot. Bonds5

About 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium

1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium (PubChem CID 4742683) has the molecular formula C13H23N3O2S+2 and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium.

Molecular Properties

Compound Name1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium
PubChem CID4742683
Molecular FormulaC13H23N3O2S+2
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium
SMILESCCCS(=O)(=O)N1CC[NH+](Cc2cc[nH+]cc2)CC1
InChIInChI=1S/C13H21N3O2S/c1-2-11-19(17,18)16-9-7-15(8-10-16)12-13-3-5-14-6-4-13/h3-6H,2,7-12H2,1H3/p+2
InChIKeyZPLRHSJRQRRHEO-UHFFFAOYSA-P
XLogP-1.06
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium?
The IUPAC name of 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium (CID 4742683) is 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium.
What is the SMILES notation for 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium?
The canonical SMILES for 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium is CCCS(=O)(=O)N1CC[NH+](Cc2cc[nH+]cc2)CC1.
What is the InChIKey of 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium?
The InChIKey is ZPLRHSJRQRRHEO-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H21N3O2S/c1-2-11-19(17,18)16-9-7-15(8-10-16)12-13-3-5-14-6-4-13/h3-6H,2,7-12H2,1H3/p+2.
What are the key properties of 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium?
1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium has a molecular weight of 285.41 g/mol, XLogP of -1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium is sourced from PubChem (CID 4742683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).