tetrabutylazanium;thiophene-2-sulfonate

C20H39NO3S2 — CID 141065948

IUPACtetrabutylazanium;thiophene-2-sulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccs1
InChIInChI=1S/C16H36N.C4H4O3S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-9(6,7)4-2-1-3-8-4/h5-16H2,1-4H3;1-3H,(H,5,6,7)/q+1;/p-1
InChIKeyNHXCNZNZRHIPBK-UHFFFAOYSA-M
MW405.67 g/mol
LogP5.66
Rot. Bonds13

About tetrabutylazanium;thiophene-2-sulfonate

tetrabutylazanium;thiophene-2-sulfonate (PubChem CID 141065948) has the molecular formula C20H39NO3S2 and a molecular weight of 405.67 g/mol. Its IUPAC name is tetrabutylazanium;thiophene-2-sulfonate.

Molecular Properties

Compound Nametetrabutylazanium;thiophene-2-sulfonate
PubChem CID141065948
Molecular FormulaC20H39NO3S2
Molecular Weight405.67 g/mol
Exact Mass405.24
IUPAC Nametetrabutylazanium;thiophene-2-sulfonate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccs1
InChIInChI=1S/C16H36N.C4H4O3S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-9(6,7)4-2-1-3-8-4/h5-16H2,1-4H3;1-3H,(H,5,6,7)/q+1;/p-1
InChIKeyNHXCNZNZRHIPBK-UHFFFAOYSA-M
XLogP5.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tetrabutylazanium;thiophene-2-sulfonate 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

N-pentylthiophene-2-sulfonamide
CID 5150701
2-butylsulfonylthionine
CID 174380591
N-dodecylthiophene-2-sulfonamide
CID 19681497
hydrogen sulfate;tetrabutylazanium
CID 520578
N-butyl-N-methylthiophene-2-sulfonamide
CID 4992196
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
4-(4-sulfonatophenyl)benzenesulfonate;bis(triethyl(pentyl)azanium)
CID 140766321
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
CID 87416588
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;thiophene-2-sulfonate?
The IUPAC name of tetrabutylazanium;thiophene-2-sulfonate (CID 141065948) is tetrabutylazanium;thiophene-2-sulfonate.
What is the SMILES notation for tetrabutylazanium;thiophene-2-sulfonate?
The canonical SMILES for tetrabutylazanium;thiophene-2-sulfonate is CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])c1cccs1.
What is the InChIKey of tetrabutylazanium;thiophene-2-sulfonate?
The InChIKey is NHXCNZNZRHIPBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C4H4O3S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-9(6,7)4-2-1-3-8-4/h5-16H2,1-4H3;1-3H,(H,5,6,7)/q+1;/p-1.
What are the key properties of tetrabutylazanium;thiophene-2-sulfonate?
tetrabutylazanium;thiophene-2-sulfonate has a molecular weight of 405.67 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;thiophene-2-sulfonate is sourced from PubChem (CID 141065948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).