triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium

C16H32F3N2O2S+ — CID 173363296

IUPACtriethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium
SMILESCCCCCCCCS(=O)(=O)N=C(C(F)(F)F)[N+](CC)(CC)CC
InChIInChI=1S/C16H32F3N2O2S/c1-5-9-10-11-12-13-14-24(22,23)20-15(16(17,18)19)21(6-2,7-3)8-4/h5-14H2,1-4H3/q+1
InChIKeyKVTPXKLNASTZCQ-UHFFFAOYSA-N
MW373.51 g/mol
LogP4.51
Rot. Bonds11

About triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium

triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium (PubChem CID 173363296) has the molecular formula C16H32F3N2O2S+ and a molecular weight of 373.51 g/mol. Its IUPAC name is triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium.

Molecular Properties

Compound Nametriethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium
PubChem CID173363296
Molecular FormulaC16H32F3N2O2S+
Molecular Weight373.51 g/mol
Exact Mass373.21
IUPAC Nametriethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium
SMILESCCCCCCCCS(=O)(=O)N=C(C(F)(F)F)[N+](CC)(CC)CC
InChIInChI=1S/C16H32F3N2O2S/c1-5-9-10-11-12-13-14-24(22,23)20-15(16(17,18)19)21(6-2,7-3)8-4/h5-14H2,1-4H3/q+1
InChIKeyKVTPXKLNASTZCQ-UHFFFAOYSA-N
XLogP4.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[octyl-[[S-octyl-N-(trifluoromethylsulfonyl)sulfonimidoyl]amino]-oxo-λ6-sulfanylidene]methanesulfonamide
CID 20577522
tricosane;trifluoromethanesulfonic acid
CID 161255361
1-octylsulfonylnonane
CID 19089492
1-ethylsulfonylheptane
CID 19089519
1,1,2,2,3,3,4,4,4-nonafluoro-N-[octyl-oxo-(trifluoromethyl)-lambda6-sulfanylidene]butane-1-sulfonamide
CID 12064837
azane;octadecane-1-sulfonic acid
CID 173437409
octylsulfonylmethanol
CID 71381698
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1-(octylsulfonylmethylsulfonyl)octane
CID 3455822
1-(fluoromethylsulfonyl)octane
CID 177406773
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
CID 175529336

Frequently Asked Questions

What is the IUPAC name of triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium?
The IUPAC name of triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium (CID 173363296) is triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium.
What is the SMILES notation for triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium?
The canonical SMILES for triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium is CCCCCCCCS(=O)(=O)N=C(C(F)(F)F)[N+](CC)(CC)CC.
What is the InChIKey of triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium?
The InChIKey is KVTPXKLNASTZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N2O2S/c1-5-9-10-11-12-13-14-24(22,23)20-15(16(17,18)19)21(6-2,7-3)8-4/h5-14H2,1-4H3/q+1.
What are the key properties of triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium?
triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium has a molecular weight of 373.51 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[N-octylsulfonyl-C-(trifluoromethyl)carbonimidoyl]azanium is sourced from PubChem (CID 173363296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).