3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

C30H35F2N3O2+2 — CID 90694824

IUPAC3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
SMILESCCCCCCc1cc[n+](CC)c(-c2c(F)cc(F)cc2C2(CC)CC2=c2oc(=O)c3c[n+](C)cn23)c1
InChIInChI=1S/C30H35F2N3O2/c1-5-8-9-10-11-20-12-13-34(7-3)25(14-20)27-22(15-21(31)16-24(27)32)30(6-2)17-23(30)28-35-19-33(4)18-26(35)29(36)37-28/h12-16,18-19H,5-11,17H2,1-4H3/q+2
InChIKeyQOGBNZMCMLSXAV-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.71
Rot. Bonds9

About 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 90694824) has the molecular formula C30H35F2N3O2+2 and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

Compound Name3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
PubChem CID90694824
Molecular FormulaC30H35F2N3O2+2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
SMILESCCCCCCc1cc[n+](CC)c(-c2c(F)cc(F)cc2C2(CC)CC2=c2oc(=O)c3c[n+](C)cn23)c1
InChIInChI=1S/C30H35F2N3O2/c1-5-8-9-10-11-20-12-13-34(7-3)25(14-20)27-22(15-21(31)16-24(27)32)30(6-2)17-23(30)28-35-19-33(4)18-26(35)29(36)37-28/h12-16,18-19H,5-11,17H2,1-4H3/q+2
InChIKeyQOGBNZMCMLSXAV-UHFFFAOYSA-N
XLogP4.71
TPSA42.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one with MolForge

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Related Compounds

US9884868, Example 274C''
CID 122510556
US11744824, Example 135
CID 162759504
6-(2-Fluorophenyl)imidazo[1,2-a]pyridine-2-carboxylic acid methyl ester
CID 145722195
methyl 8-fluoro-5H-imidazo[2,1-a]isoindole-2-carboxylate
CID 154708792
Ethyl 1-[3-(6-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
CID 16128757
1-[3-(2-Fluoro-pyridin-3-yl)-phenyl]-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128902
1-[3-(2,4-Difluoro-pyridin-3-yl)-phenyl]-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128903
1-[3-(2-Fluoro-pyridin-4-yl)-phenyl]-1H-imidazole-4-carboxylic acid ethyl ester
CID 16128904
Methyl 2-carbamoyl-1-[3-(2,4-difluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
CID 67428516
Methyl 2-carbamoyl-1-[3-(2-fluoro-4-pyridinyl)phenyl]imidazole-4-carboxylate
CID 67429631
Methyl 2-carbamoyl-1-[3-(2-fluoro-3-pyridinyl)phenyl]imidazole-4-carboxylate
CID 67431412
6-(3-Fluoro-phenyl)-8-trifluoromethyl-imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
CID 68746728

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The IUPAC name of 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 90694824) is 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.
What is the SMILES notation for 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The canonical SMILES for 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCCCCCc1cc[n+](CC)c(-c2c(F)cc(F)cc2C2(CC)CC2=c2oc(=O)c3c[n+](C)cn23)c1.
What is the InChIKey of 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
The InChIKey is QOGBNZMCMLSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-5-8-9-10-11-20-12-13-34(7-3)25(14-20)27-22(15-21(31)16-24(27)32)30(6-2)17-23(30)28-35-19-33(4)18-26(35)29(36)37-28/h12-16,18-19H,5-11,17H2,1-4H3/q+2.
What are the key properties of 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?
3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 507.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-2-[2-(1-ethyl-4-hexylpyridin-1-ium-2-yl)-3,5-difluorophenyl]cyclopropylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 90694824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).