1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

C21H21BF24N2O4 — CID 134716559

IUPAC1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
SMILESCCCCn1cc[n+](C)c1C.FC(C(F)(F)F)C(F)(F)O[B-](OC(F)(F)C(F)C(F)(F)F)(OC(F)(F)C(F)C(F)(F)F)OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H4BF24O4.C9H17N2/c14-1(5(18,19)20)9(30,31)38-13(39-10(32,33)2(15)6(21,22)23,40-11(34,35)3(16)7(24,25)26)41-12(36,37)4(17)8(27,28)29;1-4-5-6-11-8-7-10(3)9(11)2/h1-4H;7-8H,4-6H2,1-3H3/q-1;+1
InChIKeyGJBJXRKVVMNBQN-UHFFFAOYSA-N
MW832.17 g/mol
LogP8.88
Rot. Bonds15

About 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (PubChem CID 134716559) has the molecular formula C21H21BF24N2O4 and a molecular weight of 832.17 g/mol. Its IUPAC name is 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.

Molecular Properties

Compound Name1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
PubChem CID134716559
Molecular FormulaC21H21BF24N2O4
Molecular Weight832.17 g/mol
Exact Mass832.12
IUPAC Name1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
SMILESCCCCn1cc[n+](C)c1C.FC(C(F)(F)F)C(F)(F)O[B-](OC(F)(F)C(F)C(F)(F)F)(OC(F)(F)C(F)C(F)(F)F)OC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H4BF24O4.C9H17N2/c14-1(5(18,19)20)9(30,31)38-13(39-10(32,33)2(15)6(21,22)23,40-11(34,35)3(16)7(24,25)26)41-12(36,37)4(17)8(27,28)29;1-4-5-6-11-8-7-10(3)9(11)2/h1-4H;7-8H,4-6H2,1-3H3/q-1;+1
InChIKeyGJBJXRKVVMNBQN-UHFFFAOYSA-N
XLogP8.88
TPSA45.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.17
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide 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 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The IUPAC name of 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (CID 134716559) is 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.
What is the SMILES notation for 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The canonical SMILES for 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is CCCCn1cc[n+](C)c1C.FC(C(F)(F)F)C(F)(F)O[B-](OC(F)(F)C(F)C(F)(F)F)(OC(F)(F)C(F)C(F)(F)F)OC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The InChIKey is GJBJXRKVVMNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BF24O4.C9H17N2/c14-1(5(18,19)20)9(30,31)38-13(39-10(32,33)2(15)6(21,22)23,40-11(34,35)3(16)7(24,25)26)41-12(36,37)4(17)8(27,28)29;1-4-5-6-11-8-7-10(3)9(11)2/h1-4H;7-8H,4-6H2,1-3H3/q-1;+1.
What are the key properties of 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide has a molecular weight of 832.17 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-dimethylimidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is sourced from PubChem (CID 134716559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).