5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione

C25H33F6N3O6S — CID 87172702

IUPAC5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)[N+]1([O-])CCCCCCCCCS(=O)CCCC(F)(F)F
InChIInChI=1S/C25H33F6N3O6S/c1-23(2)21(35)32(18-11-12-20(33(37)38)19(17-18)25(29,30)31)22(36)34(23,39)14-8-6-4-3-5-7-9-15-41(40)16-10-13-24(26,27)28/h11-12,17H,3-10,13-16H2,1-2H3
InChIKeyRUULJEFUKBSVMW-UHFFFAOYSA-N
MW617.61 g/mol
LogP7.00
Rot. Bonds15

About 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione

5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione (PubChem CID 87172702) has the molecular formula C25H33F6N3O6S and a molecular weight of 617.61 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione
PubChem CID87172702
Molecular FormulaC25H33F6N3O6S
Molecular Weight617.61 g/mol
Exact Mass617.20
IUPAC Name5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)[N+]1([O-])CCCCCCCCCS(=O)CCCC(F)(F)F
InChIInChI=1S/C25H33F6N3O6S/c1-23(2)21(35)32(18-11-12-20(33(37)38)19(17-18)25(29,30)31)22(36)34(23,39)14-8-6-4-3-5-7-9-15-41(40)16-10-13-24(26,27)28/h11-12,17H,3-10,13-16H2,1-2H3
InChIKeyRUULJEFUKBSVMW-UHFFFAOYSA-N
XLogP7.00
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione (CID 87172702) is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione is CC1(C)C(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C(=O)[N+]1([O-])CCCCCCCCCS(=O)CCCC(F)(F)F.
What is the InChIKey of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione?
The InChIKey is RUULJEFUKBSVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6N3O6S/c1-23(2)21(35)32(18-11-12-20(33(37)38)19(17-18)25(29,30)31)22(36)34(23,39)14-8-6-4-3-5-7-9-15-41(40)16-10-13-24(26,27)28/h11-12,17H,3-10,13-16H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione?
5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione has a molecular weight of 617.61 g/mol, XLogP of 7.00, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]-1-oxido-1-[9-(4,4,4-trifluorobutylsulfinyl)nonyl]imidazolidin-1-ium-2,4-dione is sourced from PubChem (CID 87172702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).