cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)

C33H53F6FeN3O6S2 — CID 158337623

IUPACcyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc[cH-]c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H37N.C6H11N2.C5H5.2CHF3O3S.Fe/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20;1-3-8-5-4-7(2)6-8;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h13-14,16-17H,4-12,15,18-19H2,1-3H3;4-6H,3H2,1-2H3;1-5H;2*(H,5,6,7);/q;+1;-1;;;+2/p-2
InChIKeyGQTUMZHXVVTSPK-UHFFFAOYSA-L
MW821.77 g/mol
LogP7.74
Rot. Bonds14

About cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)

cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 158337623) has the molecular formula C33H53F6FeN3O6S2 and a molecular weight of 821.77 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)
PubChem CID158337623
Molecular FormulaC33H53F6FeN3O6S2
Molecular Weight821.77 g/mol
Exact Mass821.26
IUPAC Namecyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1cc[cH-]c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C20H37N.C6H11N2.C5H5.2CHF3O3S.Fe/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20;1-3-8-5-4-7(2)6-8;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h13-14,16-17H,4-12,15,18-19H2,1-3H3;4-6H,3H2,1-2H3;1-5H;2*(H,5,6,7);/q;+1;-1;;;+2/p-2
InChIKeyGQTUMZHXVVTSPK-UHFFFAOYSA-L
XLogP7.74
TPSA123.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.77
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

bis(1-ethyl-3-methylimidazol-3-ium);hydrogen sulfate
CID 140689425
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
decyl sulfate;1-ethyl-3-methylimidazol-3-ium
CID 162624405
1-ethyl-3-methylimidazol-3-ium;bis(trifluoromethanesulfonamide)
CID 87337810
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
1-ethyl-3-methylimidazol-3-ium;hydrogen sulfate;sulfur monoxide
CID 160555580
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)
CID 139194928
1-ethyl-3-methylimidazol-3-ium;1,1,2,3,3,3-hexafluoropropane-1-sulfonate
CID 87285145
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
3-(3-ethylimidazol-1-ium-1-yl)propane-1-sulfonic acid;1-hexyl-3-methylimidazol-3-ium;1-methyl-3-pentylimidazol-1-ium;methyl sulfate;4-pyridin-1-ium-1-ylbutane-1-sulfonic acid;toluene;trifluoromethanesulfonate;sulfite
CID 161247281

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) (CID 158337623) is cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) is CCCCCCCCCCCC[N+](C)(C)Cc1cc[cH-]c1.CCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is GQTUMZHXVVTSPK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H37N.C6H11N2.C5H5.2CHF3O3S.Fe/c1-4-5-6-7-8-9-10-11-12-15-18-21(2,3)19-20-16-13-14-17-20;1-3-8-5-4-7(2)6-8;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h13-14,16-17H,4-12,15,18-19H2,1-3H3;4-6H,3H2,1-2H3;1-5H;2*(H,5,6,7);/q;+1;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate)?
cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 821.77 g/mol, XLogP of 7.74, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-1,4-dien-1-ylmethyl-dodecyl-dimethylazanium;1-ethyl-3-methylimidazol-3-ium;iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158337623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).