benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide

C13H18F6N2O4S2 — CID 87176851

IUPACbenzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide
SMILESCC[N+](C)(C)Cc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C2F6NO4S2/c1-4-12(2,3)10-11-8-6-5-7-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10H2,1-3H3;/q+1;-1
InChIKeyIGABCHQKFATAOI-UHFFFAOYSA-N
MW444.42 g/mol
LogP3.34
Rot. Bonds5

About benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide

benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide (PubChem CID 87176851) has the molecular formula C13H18F6N2O4S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Namebenzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide
PubChem CID87176851
Molecular FormulaC13H18F6N2O4S2
Molecular Weight444.42 g/mol
Exact Mass444.06
IUPAC Namebenzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide
SMILESCC[N+](C)(C)Cc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18N.C2F6NO4S2/c1-4-12(2,3)10-11-8-6-5-7-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10H2,1-3H3;/q+1;-1
InChIKeyIGABCHQKFATAOI-UHFFFAOYSA-N
XLogP3.34
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide?
The IUPAC name of benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide (CID 87176851) is benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide?
The canonical SMILES for benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide is CC[N+](C)(C)Cc1ccccc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide?
The InChIKey is IGABCHQKFATAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.C2F6NO4S2/c1-4-12(2,3)10-11-8-6-5-7-9-11;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-9H,4,10H2,1-3H3;/q+1;-1.
What are the key properties of benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide?
benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide has a molecular weight of 444.42 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-dimethylazanium;bis(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 87176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).