dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C12H20F9NO3S — CID 21079907

IUPACdimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)[N+](C)(C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4HF9O3S/c1-7(2)9(5,6)8(3)4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyAXYHEICLBPBPQM-UHFFFAOYSA-M
MW429.35 g/mol
LogP3.84
Rot. Bonds5

About dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 21079907) has the molecular formula C12H20F9NO3S and a molecular weight of 429.35 g/mol. Its IUPAC name is dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namedimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID21079907
Molecular FormulaC12H20F9NO3S
Molecular Weight429.35 g/mol
Exact Mass429.10
IUPAC Namedimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCC(C)[N+](C)(C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H20N.C4HF9O3S/c1-7(2)9(5,6)8(3)4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,1-6H3;(H,14,15,16)/q+1;/p-1
InChIKeyAXYHEICLBPBPQM-UHFFFAOYSA-M
XLogP3.84
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 53.84
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 dimethyl-di(propan-2-yl)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 dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 21079907) is dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(C)[N+](C)(C)C(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is AXYHEICLBPBPQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C4HF9O3S/c1-7(2)9(5,6)8(3)4;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-8H,1-6H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 429.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-di(propan-2-yl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 21079907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).