6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C32H38F5N3O2+2 — CID 91292138

IUPAC6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(CCC(C)CC(C)C)cc[n+]21
InChIInChI=1S/C32H37F5N3O2/c1-6-31(7-2)27(25-16-39-17-38-15-24(39)30(41)42-25)21-14-22(33)28(32(35,36)37)29(34)26(21)23-13-20(10-11-40(23)31)9-8-19(5)12-18(3)4/h10-11,13-15,17-19,25,27H,6-9,12,16H2,1-5H3/q+1/p+1
InChIKeyLMYGAXADSCCIGL-UHFFFAOYSA-O
MW591.67 g/mol
LogP7.02
Rot. Bonds8

About 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91292138) has the molecular formula C32H38F5N3O2+2 and a molecular weight of 591.67 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91292138
Molecular FormulaC32H38F5N3O2+2
Molecular Weight591.67 g/mol
Exact Mass591.29
IUPAC Name6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(CCC(C)CC(C)C)cc[n+]21
InChIInChI=1S/C32H37F5N3O2/c1-6-31(7-2)27(25-16-39-17-38-15-24(39)30(41)42-25)21-14-22(33)28(32(35,36)37)29(34)26(21)23-13-20(10-11-40(23)31)9-8-19(5)12-18(3)4/h10-11,13-15,17-19,25,27H,6-9,12,16H2,1-5H3/q+1/p+1
InChIKeyLMYGAXADSCCIGL-UHFFFAOYSA-O
XLogP7.02
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one with MolForge

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Related Compounds

3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90758733
7-(1,2-dimethyl-8-oxo-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-6-yl)-6,6-diethyl-9,11-difluoro-2-methyl-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90885773
6-[6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 90888177
[8,8-diethyl-10,12-difluoro-2-hexyl-11-(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium-7-yl] 2,3-dimethyl-1H-imidazol-3-ium-4-carboxylate
CID 90893262
6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91016330
6-[2-ethyl-7,9-difluoro-4-methyl-13-pentyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91085695
3-[6,6-Diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91173380
1-ethenyl-6-[2-ethenyl-4-ethyl-7,9-difluoro-13-methyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91199334
6-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)-3-methyl-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91219238
5-[[7,9-Difluoro-2,4-dimethyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]methyl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 91219535
6-[7,9-difluoro-4-methyl-2-prop-1-en-2-yl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaen-3-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
CID 91228393

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91292138) is 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is CCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)c(C(F)(F)F)c(F)c2-c2cc(CCC(C)CC(C)C)cc[n+]21.
What is the InChIKey of 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is LMYGAXADSCCIGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37F5N3O2/c1-6-31(7-2)27(25-16-39-17-38-15-24(39)30(41)42-25)21-14-22(33)28(32(35,36)37)29(34)26(21)23-13-20(10-11-40(23)31)9-8-19(5)12-18(3)4/h10-11,13-15,17-19,25,27H,6-9,12,16H2,1-5H3/q+1/p+1.
What are the key properties of 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 591.67 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylhexyl)-6,6-diethyl-9,11-difluoro-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91292138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).