5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one

C26H22F5N3O2+2 — CID 91177986

About 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one

5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one (PubChem CID 91177986) has the molecular formula C26H22F5N3O2+2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one.

Molecular Properties

• Compound Name: 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
• PubChem CID: 91177986
• Molecular Formula: C26H22F5N3O2+2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.16
• IUPAC Name: 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one
• SMILES: CCCC12C(=c3oc(=O)c4[nH+]ccn34)C1(CC)c1cc(F)c(C(F)(F)F)c(F)c1-c1cc(C)cc[n+]12
• InChI: InChI=1S/C26H21F5N3O2/c1-4-7-25-20(22-33-10-8-32-21(33)23(35)36-22)24(25,5-2)14-12-15(27)18(26(29,30)31)19(28)17(14)16-11-13(3)6-9-34(16)25/h6,8-12H,4-5,7H2,1-3H3/q+1/p+1
• InChIKey: RZMAMYTUUKKCHZ-UHFFFAOYSA-O
• XLogP: 4.01
• TPSA: 52.64 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The IUPAC name of 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one (CID 91177986) is 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one.

What is the SMILES notation for 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The canonical SMILES for 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one is CCCC12C(=c3oc(=O)c4[nH+]ccn34)C1(CC)c1cc(F)c(C(F)(F)F)c(F)c1-c1cc(C)cc[n+]12.

What is the InChIKey of 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one?

The InChIKey is RZMAMYTUUKKCHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H21F5N3O2/c1-4-7-25-20(22-33-10-8-32-21(33)23(35)36-22)24(25,5-2)14-12-15(27)18(26(29,30)31)19(28)17(14)16-11-13(3)6-9-34(16)25/h6,8-12H,4-5,7H2,1-3H3/q+1/p+1.

What are the key properties of 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one?

5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one has a molecular weight of 503.47 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-ethyl-7,9-difluoro-13-methyl-2-propyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]imidazo[1,2-c][1,3]oxazol-1-ium-7-one is sourced from PubChem (CID 91177986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).