bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium

C18H31F6N3O4S2 — CID 53316407

IUPACbis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H31N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;/q+1;-1
InChIKeyRJCNRVFKCLDBEC-UHFFFAOYSA-N
MW531.59 g/mol
LogP5.29
Rot. Bonds13

About bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium

bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium (PubChem CID 53316407) has the molecular formula C18H31F6N3O4S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium
PubChem CID53316407
Molecular FormulaC18H31F6N3O4S2
Molecular Weight531.59 g/mol
Exact Mass531.17
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H31N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;/q+1;-1
InChIKeyRJCNRVFKCLDBEC-UHFFFAOYSA-N
XLogP5.29
TPSA91.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(trifluoromethylsulfonyl)azanide;1-dodecyl-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(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium (CID 53316407) is bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium?
The InChIKey is RJCNRVFKCLDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium?
bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium has a molecular weight of 531.59 g/mol, XLogP of 5.29, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidazol-3-ium is sourced from PubChem (CID 53316407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).