2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride

C9H21Cl3N2O2S — CID 46199918

IUPAC2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride
SMILESCC(C)(CS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C9H21Cl2N2O2S.ClH/c1-9(2,12(10)11)8-16(14,15)7-6-13(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyHPPLMRWNQPTEMZ-UHFFFAOYSA-M
MW327.71 g/mol
LogP-1.50
Rot. Bonds6

About 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride

2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride (PubChem CID 46199918) has the molecular formula C9H21Cl3N2O2S and a molecular weight of 327.71 g/mol. Its IUPAC name is 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride
PubChem CID46199918
Molecular FormulaC9H21Cl3N2O2S
Molecular Weight327.71 g/mol
Exact Mass326.04
IUPAC Name2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride
SMILESCC(C)(CS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl.[Cl-]
InChIInChI=1S/C9H21Cl2N2O2S.ClH/c1-9(2,12(10)11)8-16(14,15)7-6-13(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1
InChIKeyHPPLMRWNQPTEMZ-UHFFFAOYSA-M
XLogP-1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride?
The IUPAC name of 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride (CID 46199918) is 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride?
The canonical SMILES for 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride is CC(C)(CS(=O)(=O)CC[N+](C)(C)C)N(Cl)Cl.[Cl-].
What is the InChIKey of 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride?
The InChIKey is HPPLMRWNQPTEMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H21Cl2N2O2S.ClH/c1-9(2,12(10)11)8-16(14,15)7-6-13(3,4)5;/h6-8H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride?
2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride has a molecular weight of 327.71 g/mol, XLogP of -1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dichloroamino)-2-methylpropyl]sulfonylethyl-trimethylazanium chloride is sourced from PubChem (CID 46199918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).