9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]

C36H33FN2O+2 — CID 91285790

IUPAC9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCC1(CC)[n+]2ccc3cccc4c3c2-c2c(ccc(F)c2C4(C)C)C12c1ccc(OC)cc1-c1cccc[n+]12
InChIInChI=1S/C36H33FN2O/c1-6-35(7-2)36(25-15-14-23(40-5)21-24(25)29-13-8-9-19-38(29)36)27-16-17-28(37)32-31(27)33-30-22(18-20-39(33)35)11-10-12-26(30)34(32,3)4/h8-21H,6-7H2,1-5H3/q+2
InChIKeyHWBNUSVJQRANQT-UHFFFAOYSA-N
MW528.67 g/mol
LogP7.17
Rot. Bonds3

About 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]

9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 91285790) has the molecular formula C36H33FN2O+2 and a molecular weight of 528.67 g/mol. Its IUPAC name is 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID91285790
Molecular FormulaC36H33FN2O+2
Molecular Weight528.67 g/mol
Exact Mass528.26
IUPAC Name9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCC1(CC)[n+]2ccc3cccc4c3c2-c2c(ccc(F)c2C4(C)C)C12c1ccc(OC)cc1-c1cccc[n+]12
InChIInChI=1S/C36H33FN2O/c1-6-35(7-2)36(25-15-14-23(40-5)21-24(25)29-13-8-9-19-38(29)36)27-16-17-28(37)32-31(27)33-30-22(18-20-39(33)35)11-10-12-26(30)34(32,3)4/h8-21H,6-7H2,1-5H3/q+2
InChIKeyHWBNUSVJQRANQT-UHFFFAOYSA-N
XLogP7.17
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] (CID 91285790) is 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] is CCC1(CC)[n+]2ccc3cccc4c3c2-c2c(ccc(F)c2C4(C)C)C12c1ccc(OC)cc1-c1cccc[n+]12.
What is the InChIKey of 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is HWBNUSVJQRANQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O/c1-6-35(7-2)36(25-15-14-23(40-5)21-24(25)29-13-8-9-19-38(29)36)27-16-17-28(37)32-31(27)33-30-22(18-20-39(33)35)11-10-12-26(30)34(32,3)4/h8-21H,6-7H2,1-5H3/q+2.
What are the key properties of 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium]?
9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 528.67 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[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'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 91285790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).