[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C23H16F6N3O6S+ — CID 118916665

IUPAC[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc2nccc(C[N+]3(OC(=O)C(F)(F)F)CC(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3=O)c12
InChIInChI=1S/C23H16F6N3O6S/c1-13-3-2-4-17-19(13)14(9-10-30-17)11-32(38-20(34)22(24,25)26)12-18(33)31(21(32)35)15-5-7-16(8-6-15)39(36,37)23(27,28)29/h2-10H,11-12H2,1H3/q+1
InChIKeyQSPBTNWBGCMDHG-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.34
Rot. Bonds5

About [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 118916665) has the molecular formula C23H16F6N3O6S+ and a molecular weight of 576.45 g/mol. Its IUPAC name is [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID118916665
Molecular FormulaC23H16F6N3O6S+
Molecular Weight576.45 g/mol
Exact Mass576.07
IUPAC Name[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCc1cccc2nccc(C[N+]3(OC(=O)C(F)(F)F)CC(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3=O)c12
InChIInChI=1S/C23H16F6N3O6S/c1-13-3-2-4-17-19(13)14(9-10-30-17)11-32(38-20(34)22(24,25)26)12-18(33)31(21(32)35)15-5-7-16(8-6-15)39(36,37)23(27,28)29/h2-10H,11-12H2,1H3/q+1
InChIKeyQSPBTNWBGCMDHG-UHFFFAOYSA-N
XLogP4.34
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 118916665) is [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is Cc1cccc2nccc(C[N+]3(OC(=O)C(F)(F)F)CC(=O)N(c4ccc(S(=O)(=O)C(F)(F)F)cc4)C3=O)c12.
What is the InChIKey of [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QSPBTNWBGCMDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N3O6S/c1-13-3-2-4-17-19(13)14(9-10-30-17)11-32(38-20(34)22(24,25)26)12-18(33)31(21(32)35)15-5-7-16(8-6-15)39(36,37)23(27,28)29/h2-10H,11-12H2,1H3/q+1.
What are the key properties of [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 576.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methylquinolin-4-yl)methyl]-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118916665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).