1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide

C16H26INO2S — CID 73053552

IUPAC1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide
SMILESCc1ccc(CS(=O)(=O)CCC[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C16H26NO2S.HI/c1-15-6-8-16(9-7-15)14-20(18,19)13-5-12-17(2)10-3-4-11-17;/h6-9H,3-5,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIIIIDOBFPQHUMX-UHFFFAOYSA-M
MW423.36 g/mol
LogP-0.46
Rot. Bonds6

About 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide

1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide (PubChem CID 73053552) has the molecular formula C16H26INO2S and a molecular weight of 423.36 g/mol. Its IUPAC name is 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide
PubChem CID73053552
Molecular FormulaC16H26INO2S
Molecular Weight423.36 g/mol
Exact Mass423.07
IUPAC Name1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide
SMILESCc1ccc(CS(=O)(=O)CCC[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C16H26NO2S.HI/c1-15-6-8-16(9-7-15)14-20(18,19)13-5-12-17(2)10-3-4-11-17;/h6-9H,3-5,10-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIIIIDOBFPQHUMX-UHFFFAOYSA-M
XLogP-0.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide 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-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide?
The IUPAC name of 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide (CID 73053552) is 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide is Cc1ccc(CS(=O)(=O)CCC[N+]2(C)CCCC2)cc1.[I-].
What is the InChIKey of 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide?
The InChIKey is IIIIDOBFPQHUMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26NO2S.HI/c1-15-6-8-16(9-7-15)14-20(18,19)13-5-12-17(2)10-3-4-11-17;/h6-9H,3-5,10-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide?
1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide has a molecular weight of 423.36 g/mol, XLogP of -0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-[(4-methylphenyl)methylsulfonyl]propyl]pyrrolidin-1-ium iodide is sourced from PubChem (CID 73053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).