3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

C24H44F4N2O3S — CID 87773230

IUPAC3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C22H42N2.C2H2F4O3S/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3;3-1(4)2(5,6)10(7,8)9/h19-21H,4-18H2,1-3H3;1H,(H,7,8,9)
InChIKeyRSYJYZQJXLYXPH-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.89
Rot. Bonds18

About 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate

3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87773230) has the molecular formula C24H44F4N2O3S and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87773230
Molecular FormulaC24H44F4N2O3S
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC Name3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C22H42N2.C2H2F4O3S/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3;3-1(4)2(5,6)10(7,8)9/h19-21H,4-18H2,1-3H3;1H,(H,7,8,9)
InChIKeyRSYJYZQJXLYXPH-UHFFFAOYSA-N
XLogP6.89
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium
CID 67529417
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
bis(1-methyl-3-(10-methylundecyl)imidazol-1-ium);1,1,2,2-tetrafluoroethanesulfonate;chloride
CID 143449761
2-(9-methyldecyl)-3-propan-2-yl-1H-imidazol-3-ium
CID 69391884
1-bromo-6-(3-methyl-1H-imidazol-3-ium-2-yl)hexan-1-ol
CID 90008470
CID 90333372
CID 90333372
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
3-methyl-2-octyl-1H-imidazol-3-ium hexafluorophosphate
CID 157262025
3-methyl-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate
CID 121235103
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate (CID 87773230) is 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is CC(C)CCCCCCCCCCCCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is RSYJYZQJXLYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2.C2H2F4O3S/c1-21(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-23-19-20-24(22)3;3-1(4)2(5,6)10(7,8)9/h19-21H,4-18H2,1-3H3;1H,(H,7,8,9).
What are the key properties of 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate?
3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 516.69 g/mol, XLogP of 6.89, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(16-methylheptadecyl)-1H-imidazol-3-ium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87773230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).