1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide

C15H24INO2S — CID 73053503

IUPAC1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide
SMILESCc1ccc(CS(=O)(=O)CC[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C15H24NO2S.HI/c1-14-5-7-15(8-6-14)13-19(17,18)12-11-16(2)9-3-4-10-16;/h5-8H,3-4,9-13H2,1-2H3;1H/q+1;/p-1
InChIKeyRTKYQLATMAOEDH-UHFFFAOYSA-M
MW409.33 g/mol
LogP-0.85
Rot. Bonds5

About 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide

1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide (PubChem CID 73053503) has the molecular formula C15H24INO2S and a molecular weight of 409.33 g/mol. Its IUPAC name is 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide
PubChem CID73053503
Molecular FormulaC15H24INO2S
Molecular Weight409.33 g/mol
Exact Mass409.06
IUPAC Name1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide
SMILESCc1ccc(CS(=O)(=O)CC[N+]2(C)CCCC2)cc1.[I-]
InChIInChI=1S/C15H24NO2S.HI/c1-14-5-7-15(8-6-14)13-19(17,18)12-11-16(2)9-3-4-10-16;/h5-8H,3-4,9-13H2,1-2H3;1H/q+1;/p-1
InChIKeyRTKYQLATMAOEDH-UHFFFAOYSA-M
XLogP-0.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 5-0.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide?
The IUPAC name of 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide (CID 73053503) is 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide is Cc1ccc(CS(=O)(=O)CC[N+]2(C)CCCC2)cc1.[I-].
What is the InChIKey of 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide?
The InChIKey is RTKYQLATMAOEDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO2S.HI/c1-14-5-7-15(8-6-14)13-19(17,18)12-11-16(2)9-3-4-10-16;/h5-8H,3-4,9-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide?
1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide has a molecular weight of 409.33 g/mol, XLogP of -0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-[(4-methylphenyl)methylsulfonyl]ethyl]pyrrolidin-1-ium iodide is sourced from PubChem (CID 73053503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).