4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 123497389

IUPAC4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C1Cc3ccc(C)cc3-c3cc(C)cc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-8-11-12-28-15-17-33-37-30(28)20-22-46-41(37)38-31(16-18-34(44)40(38)42(33,6)7)39(43(46,9-2)10-3)36-25-29-14-13-26(4)23-32(29)35-24-27(5)19-21-45(35)36/h13-24,36,39H,8-12,25H2,1-7H3/q+2
InChIKeyFEAZNRJGXJMWJO-UHFFFAOYSA-N
MW610.86 g/mol
LogP9.90
Rot. Bonds6

About 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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

4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 123497389) has the molecular formula C43H47FN2+2 and a molecular weight of 610.86 g/mol. Its IUPAC name is 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 Name4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 CID123497389
Molecular FormulaC43H47FN2+2
Molecular Weight610.86 g/mol
Exact Mass610.37
IUPAC Name4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C1Cc3ccc(C)cc3-c3cc(C)cc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C43H47FN2/c1-8-11-12-28-15-17-33-37-30(28)20-22-46-41(37)38-31(16-18-34(44)40(38)42(33,6)7)39(43(46,9-2)10-3)36-25-29-14-13-26(4)23-32(29)35-24-27(5)19-21-45(35)36/h13-24,36,39H,8-12,25H2,1-7H3/q+2
InChIKeyFEAZNRJGXJMWJO-UHFFFAOYSA-N
XLogP9.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.86
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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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Frequently Asked Questions

What is the IUPAC name of 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 123497389) is 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)C(C1Cc3ccc(C)cc3-c3cc(C)cc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 FEAZNRJGXJMWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47FN2/c1-8-11-12-28-15-17-33-37-30(28)20-22-46-41(37)38-31(16-18-34(44)40(38)42(33,6)7)39(43(46,9-2)10-3)36-25-29-14-13-26(4)23-32(29)35-24-27(5)19-21-45(35)36/h13-24,36,39H,8-12,25H2,1-7H3/q+2.
What are the key properties of 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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?
4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-10-(2,10-dimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-9,9-diethyl-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 123497389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).