[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate

C27H28F5N3O3+2 — CID 91148083

IUPAC[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate
SMILESCCC1(CC)C(=COC(=O)c2c(C)n(C)c[n+]2C)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F
InChIInChI=1S/C27H28F5N3O3/c1-7-26(8-2)17-12-18(28)22(27(30,31)32)23(29)21(17)19-11-16(37-6)9-10-35(19)20(26)13-38-25(36)24-15(3)33(4)14-34(24)5/h9-14H,7-8H2,1-6H3/q+2
InChIKeyOJXNXZLUQHTLJB-UHFFFAOYSA-N
MW537.53 g/mol
LogP5.14
Rot. Bonds5

About [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate

[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate (PubChem CID 91148083) has the molecular formula C27H28F5N3O3+2 and a molecular weight of 537.53 g/mol. Its IUPAC name is [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate.

Molecular Properties

Compound Name[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate
PubChem CID91148083
Molecular FormulaC27H28F5N3O3+2
Molecular Weight537.53 g/mol
Exact Mass537.20
IUPAC Name[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate
SMILESCCC1(CC)C(=COC(=O)c2c(C)n(C)c[n+]2C)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F
InChIInChI=1S/C27H28F5N3O3/c1-7-26(8-2)17-12-18(28)22(27(30,31)32)23(29)21(17)19-11-16(37-6)9-10-35(19)20(26)13-38-25(36)24-15(3)33(4)14-34(24)5/h9-14H,7-8H2,1-6H3/q+2
InChIKeyOJXNXZLUQHTLJB-UHFFFAOYSA-N
XLogP5.14
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate with MolForge

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Related Compounds

3-Carboethoxy-8-(2,6-dimethyl-4-fluorobenzyloxy)-2-methylimidazo[1,2-a]pyridine
CID 21717346
Ethyl 12-(4-fluorophenyl)-4-methyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-5-carboxylate
CID 54241853
2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 66546272
3-methyl-2-[6-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-(trifluoromethyl)phenyl]pyridin-2-yl]imidazole-4-carboxylic acid
CID 66546645
2-[6-[2-[[2-(4,4-difluorocyclohexyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyridin-2-yl]-3-methylimidazole-4-carboxylic acid
CID 66547175
Ethyl 2-[6-(5-methyl-2-phenylmethoxyphenyl)pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylate
CID 68350037
Ethyl 8-[(4-ethyl-2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 71108577
2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxy]phenyl]pyridin-2-yl]-3-(trifluoromethyl)imidazole-4-carboxylic acid
CID 89432129
3-[2,4-Diethyl-7,9-difluoro-13-methoxy-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90690020
6-(6,6-Diethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-7-yl)-1,2-dimethyl-5,6-dihydroimidazo[2,1-c][1,4]oxazin-4-ium-8-one
CID 90766535
2,4-Diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90875972
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-methoxy-7H-benzo[a]quinolizin-5-ium-10-carbonitrile
CID 90892079

Frequently Asked Questions

What is the IUPAC name of [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate?
The IUPAC name of [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate (CID 91148083) is [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate.
What is the SMILES notation for [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate?
The canonical SMILES for [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate is CCC1(CC)C(=COC(=O)c2c(C)n(C)c[n+]2C)[n+]2ccc(OC)cc2-c2c1cc(F)c(C(F)(F)F)c2F.
What is the InChIKey of [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate?
The InChIKey is OJXNXZLUQHTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N3O3/c1-7-26(8-2)17-12-18(28)22(27(30,31)32)23(29)21(17)19-11-16(37-6)9-10-35(19)20(26)13-38-25(36)24-15(3)33(4)14-34(24)5/h9-14H,7-8H2,1-6H3/q+2.
What are the key properties of [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate?
[7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate has a molecular weight of 537.53 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7,7-diethyl-9,11-difluoro-2-methoxy-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 1,3,5-trimethylimidazol-3-ium-4-carboxylate is sourced from PubChem (CID 91148083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).