ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium

C6H15F3N2O2S+2 — CID 157046026

IUPACethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium
SMILESCC[N+](C)(C)C[NH2+]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1/p+1
InChIKeyCAWLKHJQRLTHTH-UHFFFAOYSA-O
MW236.26 g/mol
LogP-0.55
Rot. Bonds4

About ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium

ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium (PubChem CID 157046026) has the molecular formula C6H15F3N2O2S+2 and a molecular weight of 236.26 g/mol. Its IUPAC name is ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium.

Molecular Properties

Compound Nameethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium
PubChem CID157046026
Molecular FormulaC6H15F3N2O2S+2
Molecular Weight236.26 g/mol
Exact Mass236.08
IUPAC Nameethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium
SMILESCC[N+](C)(C)C[NH2+]S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1/p+1
InChIKeyCAWLKHJQRLTHTH-UHFFFAOYSA-O
XLogP-0.55
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl-dimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
CID 157046027
Diethyl-methyl-[(trifluoromethylsulfonylamino)methyl]azanium
CID 163575180
Trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
CID 141239022

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium?
The IUPAC name of ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium (CID 157046026) is ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium.
What is the SMILES notation for ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium?
The canonical SMILES for ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium is CC[N+](C)(C)C[NH2+]S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium?
The InChIKey is CAWLKHJQRLTHTH-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H14F3N2O2S/c1-4-11(2,3)5-10-14(12,13)6(7,8)9/h10H,4-5H2,1-3H3/q+1/p+1.
What are the key properties of ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium?
ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium has a molecular weight of 236.26 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(trifluoromethylsulfonylazaniumyl)methyl]azanium is sourced from PubChem (CID 157046026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).