[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate

C29H32F5N3O2+2 — CID 91360163

IUPAC[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C)(CC)C2=COC(=O)c1c[nH]c[n+]1C
InChIInChI=1S/C29H31F5N3O2/c1-5-7-8-9-10-18-11-12-37-21(13-18)24-19(14-20(30)25(26(24)31)29(32,33)34)28(3,6-2)23(37)16-39-27(38)22-15-35-17-36(22)4/h11-17H,5-10H2,1-4H3/q+1/p+1
InChIKeyYLJWHQFMHKLFRZ-UHFFFAOYSA-O
MW549.58 g/mol
LogP6.55
Rot. Bonds8

About [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate

[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate (PubChem CID 91360163) has the molecular formula C29H32F5N3O2+2 and a molecular weight of 549.58 g/mol. Its IUPAC name is [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate.

Molecular Properties

Compound Name[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate
PubChem CID91360163
Molecular FormulaC29H32F5N3O2+2
Molecular Weight549.58 g/mol
Exact Mass549.24
IUPAC Name[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C)(CC)C2=COC(=O)c1c[nH]c[n+]1C
InChIInChI=1S/C29H31F5N3O2/c1-5-7-8-9-10-18-11-12-37-21(13-18)24-19(14-20(30)25(26(24)31)29(32,33)34)28(3,6-2)23(37)16-39-27(38)22-15-35-17-36(22)4/h11-17H,5-10H2,1-4H3/q+1/p+1
InChIKeyYLJWHQFMHKLFRZ-UHFFFAOYSA-O
XLogP6.55
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.58
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
3-[7-Ethyl-9,11-difluoro-2-methyl-7-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90703545
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
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
[2,4-diethyl-7,9-difluoro-13-hexyl-8-(trifluoromethyl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaen-3-ylidene]methyl 3-methyl-1H-imidazol-3-ium-2-carboxylate
CID 90951414
3-[6-Ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90954619
3-(7,9-Difluoro-4,13-dimethyl-2-prop-1-en-2-yl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5(10),6,8,12,14-hexaen-3-ylidene)-7-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90966543
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
3-[6,6-Diethyl-9,11-difluoro-2-heptyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91081415
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
[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

Frequently Asked Questions

What is the IUPAC name of [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate?
The IUPAC name of [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate (CID 91360163) is [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate.
What is the SMILES notation for [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate?
The canonical SMILES for [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate is CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C(C)(CC)C2=COC(=O)c1c[nH]c[n+]1C.
What is the InChIKey of [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate?
The InChIKey is YLJWHQFMHKLFRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31F5N3O2/c1-5-7-8-9-10-18-11-12-37-21(13-18)24-19(14-20(30)25(26(24)31)29(32,33)34)28(3,6-2)23(37)16-39-27(38)22-15-35-17-36(22)4/h11-17H,5-10H2,1-4H3/q+1/p+1.
What are the key properties of [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate?
[7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate has a molecular weight of 549.58 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-9,11-difluoro-2-hexyl-7-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-6-ylidene]methyl 3-methyl-1H-imidazol-3-ium-4-carboxylate is sourced from PubChem (CID 91360163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).