trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide

C13H22INO2S — CID 73053482

IUPACtrimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
SMILESCc1ccc(CS(=O)(=O)CC[N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C13H22NO2S.HI/c1-12-5-7-13(8-6-12)11-17(15,16)10-9-14(2,3)4;/h5-8H,9-11H2,1-4H3;1H/q+1;/p-1
InChIKeyHWCJFPAHNSHXPO-UHFFFAOYSA-M
MW383.30 g/mol
LogP-1.38
Rot. Bonds5

About trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide

trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide (PubChem CID 73053482) has the molecular formula C13H22INO2S and a molecular weight of 383.30 g/mol. Its IUPAC name is trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
PubChem CID73053482
Molecular FormulaC13H22INO2S
Molecular Weight383.30 g/mol
Exact Mass383.04
IUPAC Nametrimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide
SMILESCc1ccc(CS(=O)(=O)CC[N+](C)(C)C)cc1.[I-]
InChIInChI=1S/C13H22NO2S.HI/c1-12-5-7-13(8-6-12)11-17(15,16)10-9-14(2,3)4;/h5-8H,9-11H2,1-4H3;1H/q+1;/p-1
InChIKeyHWCJFPAHNSHXPO-UHFFFAOYSA-M
XLogP-1.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 5-1.38
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 trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide (CID 73053482) is trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide is Cc1ccc(CS(=O)(=O)CC[N+](C)(C)C)cc1.[I-].
What is the InChIKey of trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide?
The InChIKey is HWCJFPAHNSHXPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22NO2S.HI/c1-12-5-7-13(8-6-12)11-17(15,16)10-9-14(2,3)4;/h5-8H,9-11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide?
trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide has a molecular weight of 383.30 g/mol, XLogP of -1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(4-methylphenyl)methylsulfonyl]ethyl]azanium iodide is sourced from PubChem (CID 73053482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).