bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium

C14H11F18N3O4S2 — CID 11308490

IUPACbis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18NO4S2.C6H11N2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;1-3-8-5-4-7(2)6-8/h;4-6H,3H2,1-2H3/q-1;+1
InChIKeyDDUYTKCKQAKBGA-UHFFFAOYSA-N
MW691.36 g/mol
LogP5.20
Rot. Bonds9

About bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium

bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium (PubChem CID 11308490) has the molecular formula C14H11F18N3O4S2 and a molecular weight of 691.36 g/mol. Its IUPAC name is bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium
PubChem CID11308490
Molecular FormulaC14H11F18N3O4S2
Molecular Weight691.36 g/mol
Exact Mass690.99
IUPAC Namebis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium
SMILESCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8F18NO4S2.C6H11N2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;1-3-8-5-4-7(2)6-8/h;4-6H,3H2,1-2H3/q-1;+1
InChIKeyDDUYTKCKQAKBGA-UHFFFAOYSA-N
XLogP5.20
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium 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 bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium?
The IUPAC name of bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium (CID 11308490) is bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium.
What is the SMILES notation for bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium?
The canonical SMILES for bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium is CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium?
The InChIKey is DDUYTKCKQAKBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F18NO4S2.C6H11N2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22;1-3-8-5-4-7(2)6-8/h;4-6H,3H2,1-2H3/q-1;+1.
What are the key properties of bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium?
bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium has a molecular weight of 691.36 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide;1-ethyl-3-methylimidazol-3-ium is sourced from PubChem (CID 11308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).