3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

C43H47FN2+2 — CID 123440145

IUPAC3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1Cc3ccccc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-7-11-16-28-25-30-22-24-46-40-37(30)33(26-28)41(5,6)39-34(44)21-20-32(38(39)40)43(10-4,42(46,8-2)9-3)36-27-29-17-12-13-18-31(29)35-19-14-15-23-45(35)36/h12-15,17-26,36H,7-11,16,27H2,1-6H3/q+2
InChIKeyONTPZIFNDXQIOJ-UHFFFAOYSA-N
MW610.86 g/mol
LogP9.84
Rot. Bonds7

About 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene

3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (PubChem CID 123440145) has the molecular formula C43H47FN2+2 and a molecular weight of 610.86 g/mol. Its IUPAC name is 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
PubChem CID123440145
Molecular FormulaC43H47FN2+2
Molecular Weight610.86 g/mol
Exact Mass610.37
IUPAC Name3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1Cc3ccccc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-7-11-16-28-25-30-22-24-46-40-37(30)33(26-28)41(5,6)39-34(44)21-20-32(38(39)40)43(10-4,42(46,8-2)9-3)36-27-29-17-12-13-18-31(29)35-19-14-15-23-45(35)36/h12-15,17-26,36H,7-11,16,27H2,1-6H3/q+2
InChIKeyONTPZIFNDXQIOJ-UHFFFAOYSA-N
XLogP9.84
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene with MolForge

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Related Compounds

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(3R,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
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Benzo(g)quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis-
CID 157284
Benzo(g)quinoline, 4,4'-(1,2-ethanediyldi-4,1-piperazinediyl)bis-
CID 3951536
(1R)-2-methyl-2,9-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8,10,12,14,16-heptaene
CID 9992778
(1R)-2-methyl-2,10-diazapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-5(18),6,8(17),9,11,13,15-heptaene
CID 10355252
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
16,16-Dipyridin-2-yl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324351
1-[[7-(Quinolin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]quinolin-1-ium dibromide
CID 54580376
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CID 57390845

Frequently Asked Questions

What is the IUPAC name of 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The IUPAC name of 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene (CID 123440145) is 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The canonical SMILES for 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C(CC)(C1Cc3ccccc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
The InChIKey is ONTPZIFNDXQIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN2/c1-7-11-16-28-25-30-22-24-46-40-37(30)33(26-28)41(5,6)39-34(44)21-20-32(38(39)40)43(10-4,42(46,8-2)9-3)36-27-29-17-12-13-18-31(29)35-19-14-15-23-45(35)36/h12-15,17-26,36H,7-11,16,27H2,1-6H3/q+2.
What are the key properties of 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene?
3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene has a molecular weight of 610.86 g/mol, XLogP of 9.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-10-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9,10-triethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123440145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).