6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium

C41H46F2N4+2 — CID 91804982

IUPAC6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium
SMILESCCCCCC(C)Cc1ccc(-c2cc3n(n2)CC(C2(CC)c4cc(F)cc(F)c4-c4cccc[n+]4C2CC)[n+]2ccccc2-3)cc1
InChIInChI=1S/C41H46F2N4/c1-5-8-9-14-28(4)23-29-17-19-30(20-18-29)34-26-37-35-15-10-12-21-45(35)39(27-47(37)44-34)41(7-3)32-24-31(42)25-33(43)40(32)36-16-11-13-22-46(36)38(41)6-2/h10-13,15-22,24-26,28,38-39H,5-9,14,23,27H2,1-4H3/q+2
InChIKeyATAAEOHKGGRDSW-UHFFFAOYSA-N
MW632.84 g/mol
LogP9.36
Rot. Bonds10

About 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium

6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium (PubChem CID 91804982) has the molecular formula C41H46F2N4+2 and a molecular weight of 632.84 g/mol. Its IUPAC name is 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium
PubChem CID91804982
Molecular FormulaC41H46F2N4+2
Molecular Weight632.84 g/mol
Exact Mass632.37
IUPAC Name6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium
SMILESCCCCCC(C)Cc1ccc(-c2cc3n(n2)CC(C2(CC)c4cc(F)cc(F)c4-c4cccc[n+]4C2CC)[n+]2ccccc2-3)cc1
InChIInChI=1S/C41H46F2N4/c1-5-8-9-14-28(4)23-29-17-19-30(20-18-29)34-26-37-35-15-10-12-21-45(35)39(27-47(37)44-34)41(7-3)32-24-31(42)25-33(43)40(32)36-16-11-13-22-46(36)38(41)6-2/h10-13,15-22,24-26,28,38-39H,5-9,14,23,27H2,1-4H3/q+2
InChIKeyATAAEOHKGGRDSW-UHFFFAOYSA-N
XLogP9.36
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium with MolForge

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Related Compounds

1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11547261
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-2-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11561826
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(pyridin-3-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11597965
4-(3,3-Dimethyl-6-(4-pyridinyl)-2,3-dihydro-1H-indol-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50940108
6-(2-Fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridine
CID 162650093
6-(2-Methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[4,3-c]pyridine
CID 162654240
1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 44716344
Piperidinyl pyrazole derivative 2
CID 54576061
5-[[6-[2,4-Bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2,3-difluorophenyl)pyrrolo[3,2-c]pyridine
CID 25189850
1-[4-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
CID 168925304
1-(1-Methylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-c]pyridine
CID 9928822
4a-Benzyl-1-(4-fluorophenyl)-6-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11633790

Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium?
The IUPAC name of 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium (CID 91804982) is 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium.
What is the SMILES notation for 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium?
The canonical SMILES for 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium is CCCCCC(C)Cc1ccc(-c2cc3n(n2)CC(C2(CC)c4cc(F)cc(F)c4-c4cccc[n+]4C2CC)[n+]2ccccc2-3)cc1.
What is the InChIKey of 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium?
The InChIKey is ATAAEOHKGGRDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F2N4/c1-5-8-9-14-28(4)23-29-17-19-30(20-18-29)34-26-37-35-15-10-12-21-45(35)39(27-47(37)44-34)41(7-3)32-24-31(42)25-33(43)40(32)36-16-11-13-22-46(36)38(41)6-2/h10-13,15-22,24-26,28,38-39H,5-9,14,23,27H2,1-4H3/q+2.
What are the key properties of 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium?
6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium has a molecular weight of 632.84 g/mol, XLogP of 9.36, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-9,11-difluoro-7-[4-[4-(2-methylheptyl)phenyl]-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]-6H-benzo[a]quinolizin-5-ium is sourced from PubChem (CID 91804982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).