2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

C22H23BF24N2O4 — CID 134716560

IUPAC2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
SMILESCCCCCCc1[nH]cc[n+]1C.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.C10H18N2/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;1-3-4-5-6-7-10-11-8-9-12(10)2/h1-4H;8-9H,3-7H2,1-2H3/q-1;/p+1
InChIKeySRHAMUSURUKEKO-UHFFFAOYSA-O
MW846.20 g/mol
LogP9.42
Rot. Bonds17

About 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide

2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (PubChem CID 134716560) has the molecular formula C22H23BF24N2O4 and a molecular weight of 846.20 g/mol. Its IUPAC name is 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.

Molecular Properties

Compound Name2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
PubChem CID134716560
Molecular FormulaC22H23BF24N2O4
Molecular Weight846.20 g/mol
Exact Mass846.14
IUPAC Name2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide
SMILESCCCCCCc1[nH]cc[n+]1C.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.C10H18N2/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;1-3-4-5-6-7-10-11-8-9-12(10)2/h1-4H;8-9H,3-7H2,1-2H3/q-1;/p+1
InChIKeySRHAMUSURUKEKO-UHFFFAOYSA-O
XLogP9.42
TPSA56.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.20
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The IUPAC name of 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide (CID 134716560) is 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide.
What is the SMILES notation for 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The canonical SMILES for 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is CCCCCCc1[nH]cc[n+]1C.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 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
The InChIKey is SRHAMUSURUKEKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H4BF24O4.C10H18N2/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;1-3-4-5-6-7-10-11-8-9-12(10)2/h1-4H;8-9H,3-7H2,1-2H3/q-1;/p+1.
What are the key properties of 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide?
2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide has a molecular weight of 846.20 g/mol, XLogP of 9.42, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methyl-1H-imidazol-3-ium;tetrakis(1,1,2,3,3,3-hexafluoropropoxy)boranuide is sourced from PubChem (CID 134716560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).