1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate

C49H86B2F8N4 — CID 139262112

IUPAC1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2c(C)cc(C)c(C[n+]3ccn(CCCCCCCCCCCCCCCC)c3)c2C)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C49H86N4.2BF4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-36-38-52(43-50)41-48-45(3)40-46(4)49(47(48)5)42-53-39-37-51(44-53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;2*2-1(3,4)5/h36-40,43-44H,6-35,41-42H2,1-5H3;;/q+2;2*-1
InChIKeyDXLYEWSKSCDOOX-UHFFFAOYSA-N
MW904.86 g/mol
LogP16.45
Rot. Bonds34

About 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate

1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate (PubChem CID 139262112) has the molecular formula C49H86B2F8N4 and a molecular weight of 904.86 g/mol. Its IUPAC name is 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate
PubChem CID139262112
Molecular FormulaC49H86B2F8N4
Molecular Weight904.86 g/mol
Exact Mass904.69
IUPAC Name1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2c(C)cc(C)c(C[n+]3ccn(CCCCCCCCCCCCCCCC)c3)c2C)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C49H86N4.2BF4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-36-38-52(43-50)41-48-45(3)40-46(4)49(47(48)5)42-53-39-37-51(44-53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;2*2-1(3,4)5/h36-40,43-44H,6-35,41-42H2,1-5H3;;/q+2;2*-1
InChIKeyDXLYEWSKSCDOOX-UHFFFAOYSA-N
XLogP16.45
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.86
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate with MolForge

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Related Compounds

1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-propyl-3-undecylimidazol-1-ium
CID 87807956
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate?
The IUPAC name of 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate (CID 139262112) is 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate.
What is the SMILES notation for 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate?
The canonical SMILES for 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate is CCCCCCCCCCCCCCCCn1cc[n+](Cc2c(C)cc(C)c(C[n+]3ccn(CCCCCCCCCCCCCCCC)c3)c2C)c1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate?
The InChIKey is DXLYEWSKSCDOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H86N4.2BF4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50-36-38-52(43-50)41-48-45(3)40-46(4)49(47(48)5)42-53-39-37-51(44-53)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;2*2-1(3,4)5/h36-40,43-44H,6-35,41-42H2,1-5H3;;/q+2;2*-1.
What are the key properties of 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate?
1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate has a molecular weight of 904.86 g/mol, XLogP of 16.45, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-[[3-[(3-hexadecylimidazol-1-ium-1-yl)methyl]-2,4,6-trimethylphenyl]methyl]imidazol-3-ium ditetrafluoroborate is sourced from PubChem (CID 139262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).