dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C18H28F9NO3S — CID 21079920

IUPACdicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyQAUBXHPKGJCMNP-UHFFFAOYSA-M
MW509.48 g/mol
LogP5.69
Rot. Bonds5

About dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079920) has the molecular formula C18H28F9NO3S and a molecular weight of 509.48 g/mol. Its IUPAC name is dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079920
Molecular FormulaC18H28F9NO3S
Molecular Weight509.48 g/mol
Exact Mass509.16
IUPAC Namedicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyQAUBXHPKGJCMNP-UHFFFAOYSA-M
XLogP5.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079920) is dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C[N+](C)(C1CCCCC1)C1CCCCC1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is QAUBXHPKGJCMNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28N.C4HF9O3S/c1-15(2,13-9-5-3-6-10-13)14-11-7-4-8-12-14;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h13-14H,3-12H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 509.48 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl(dimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).