4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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

C42H45FN2O+2 — CID 123514282

IUPAC4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H45FN2O/c1-7-10-13-26-16-19-32-36-29(26)21-23-45-40(36)37-30(18-20-33(43)39(37)41(32,4)5)38(42(45,8-2)9-3)35-24-27-15-17-28(46-6)25-31(27)34-14-11-12-22-44(34)35/h11-12,14-23,25,35,38H,7-10,13,24H2,1-6H3/q+2
InChIKeyDAEBMIFYOKGRNH-UHFFFAOYSA-N
MW612.83 g/mol
LogP9.29
Rot. Bonds7

About 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 123514282) has the molecular formula C42H45FN2O+2 and a molecular weight of 612.83 g/mol. Its IUPAC name is 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 CID123514282
Molecular FormulaC42H45FN2O+2
Molecular Weight612.83 g/mol
Exact Mass612.35
IUPAC Name4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C42H45FN2O/c1-7-10-13-26-16-19-32-36-29(26)21-23-45-40(36)37-30(18-20-33(43)39(37)41(32,4)5)38(42(45,8-2)9-3)35-24-27-15-17-28(46-6)25-31(27)34-14-11-12-22-44(34)35/h11-12,14-23,25,35,38H,7-10,13,24H2,1-6H3/q+2
InChIKeyDAEBMIFYOKGRNH-UHFFFAOYSA-N
XLogP9.29
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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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15-Methoxy-8,8-dimethyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 123514282) is 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 DAEBMIFYOKGRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45FN2O/c1-7-10-13-26-16-19-32-36-29(26)21-23-45-40(36)37-30(18-20-33(43)39(37)41(32,4)5)38(42(45,8-2)9-3)35-24-27-15-17-28(46-6)25-31(27)34-14-11-12-22-44(34)35/h11-12,14-23,25,35,38H,7-10,13,24H2,1-6H3/q+2.
What are the key properties of 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 612.83 g/mol, XLogP of 9.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9-diethyl-14-fluoro-10-(10-methoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)-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 123514282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).