heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C12H25F6N2O4S2+ — CID 87089549

IUPACheptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H24N.C2HF6NO4S2/c1-5-6-7-8-9-10-11(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-10H2,1-4H3;9H/q+1;
InChIKeyZMUMSPJWDXPPDM-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.94
Rot. Bonds8

About heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87089549) has the molecular formula C12H25F6N2O4S2+ and a molecular weight of 439.46 g/mol. Its IUPAC name is heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Nameheptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87089549
Molecular FormulaC12H25F6N2O4S2+
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Nameheptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H24N.C2HF6NO4S2/c1-5-6-7-8-9-10-11(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-10H2,1-4H3;9H/q+1;
InChIKeyZMUMSPJWDXPPDM-UHFFFAOYSA-N
XLogP2.94
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
ethyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175259089
N,N-dimethylmethanamine;hexadecyl(trimethyl)azanium;methanesulfonic acid
CID 174627285
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane;trimethyl(octadecyl)azanium
CID 158816446
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
lithium;methane;methanesulfonate;bis(trimethyl(octadecyl)azanium)
CID 160869131

Frequently Asked Questions

What is the IUPAC name of heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87089549) is heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCCCCCC[N+](C)(C)C.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is ZMUMSPJWDXPPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N.C2HF6NO4S2/c1-5-6-7-8-9-10-11(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-10H2,1-4H3;9H/q+1;.
What are the key properties of heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87089549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).