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

C37H35FN2+2 — CID 123186941

IUPAC10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CC)C(C2C[n+]3ccccc3-c3ccccc32)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C37H35FN2/c1-5-37(6-2)33(27-22-39-20-10-9-16-30(39)25-14-8-7-13-24(25)27)26-17-18-29(38)34-32(26)35-31-23(19-21-40(35)37)12-11-15-28(31)36(34,3)4/h7-21,27,33H,5-6,22H2,1-4H3/q+2
InChIKeyYBWDXPRGEUHUMU-UHFFFAOYSA-N
MW526.70 g/mol
LogP7.94
Rot. Bonds3

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

10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (PubChem CID 123186941) has the molecular formula C37H35FN2+2 and a molecular weight of 526.70 g/mol. Its IUPAC name is 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.

Molecular Properties

Compound Name10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
PubChem CID123186941
Molecular FormulaC37H35FN2+2
Molecular Weight526.70 g/mol
Exact Mass526.28
IUPAC Name10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
SMILESCCC1(CC)C(C2C[n+]3ccccc3-c3ccccc32)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C
InChIInChI=1S/C37H35FN2/c1-5-37(6-2)33(27-22-39-20-10-9-16-30(39)25-14-8-7-13-24(25)27)26-17-18-29(38)34-32(26)35-31-23(19-21-40(35)37)12-11-15-28(31)36(34,3)4/h7-21,27,33H,5-6,22H2,1-4H3/q+2
InChIKeyYBWDXPRGEUHUMU-UHFFFAOYSA-N
XLogP7.94
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The IUPAC name of 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene (CID 123186941) is 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene.
What is the SMILES notation for 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The canonical SMILES for 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is CCC1(CC)C(C2C[n+]3ccccc3-c3ccccc32)c2ccc(F)c3c2-c2c4c(cccc4cc[n+]21)C3(C)C.
What is the InChIKey of 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
The InChIKey is YBWDXPRGEUHUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN2/c1-5-37(6-2)33(27-22-39-20-10-9-16-30(39)25-14-8-7-13-24(25)27)26-17-18-29(38)34-32(26)35-31-23(19-21-40(35)37)12-11-15-28(31)36(34,3)4/h7-21,27,33H,5-6,22H2,1-4H3/q+2.
What are the key properties of 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene?
10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene has a molecular weight of 526.70 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene is sourced from PubChem (CID 123186941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).