dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid

C22H35F15NO3S+ — CID 88828335

IUPACdodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H34N.C7HF15O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-15H2,1-4H3;(H,23,24,25)/q+1;
InChIKeyWJYSHIGHRNAQPZ-UHFFFAOYSA-N
MW678.56 g/mol
LogP8.82
Rot. Bonds17

About dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid

dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid (PubChem CID 88828335) has the molecular formula C22H35F15NO3S+ and a molecular weight of 678.56 g/mol. Its IUPAC name is dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Namedodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
PubChem CID88828335
Molecular FormulaC22H35F15NO3S+
Molecular Weight678.56 g/mol
Exact Mass678.21
IUPAC Namedodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid
SMILESCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H34N.C7HF15O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-15H2,1-4H3;(H,23,24,25)/q+1;
InChIKeyWJYSHIGHRNAQPZ-UHFFFAOYSA-N
XLogP8.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.56
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;trimethyl(octadecyl)azanium
CID 88828317
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
tetrakis(dibutyltin);tetrakis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid);dihydrate
CID 11355426
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptyl(trimethyl)azanium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87089549
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;hexyl(trimethyl)azanium
CID 158275519
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551

Frequently Asked Questions

What is the IUPAC name of dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid?
The IUPAC name of dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid (CID 88828335) is dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid.
What is the SMILES notation for dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid?
The canonical SMILES for dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid is CCCCCCCCCCCC[N+](C)(C)C.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid?
The InChIKey is WJYSHIGHRNAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N.C7HF15O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h5-15H2,1-4H3;(H,23,24,25)/q+1;.
What are the key properties of dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid?
dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid has a molecular weight of 678.56 g/mol, XLogP of 8.82, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 88828335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).