3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]

C40H41FN2O+2 — CID 123437214

IUPAC3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H41FN2O/c1-7-10-13-25-22-26-19-21-43-37-34(26)31(23-25)38(4,5)36-32(41)18-17-30(35(36)37)40(39(43,8-2)9-3)29-16-15-27(44-6)24-28(29)33-14-11-12-20-42(33)40/h11-12,14-24H,7-10,13H2,1-6H3/q+2
InChIKeyGYAGVUFEROYMKL-UHFFFAOYSA-N
MW584.78 g/mol
LogP8.51
Rot. Bonds6

About 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]

3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium] (PubChem CID 123437214) has the molecular formula C40H41FN2O+2 and a molecular weight of 584.78 g/mol. Its IUPAC name is 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium].

Molecular Properties

Compound Name3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]
PubChem CID123437214
Molecular FormulaC40H41FN2O+2
Molecular Weight584.78 g/mol
Exact Mass584.32
IUPAC Name3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]
SMILESCCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C
InChIInChI=1S/C40H41FN2O/c1-7-10-13-25-22-26-19-21-43-37-34(26)31(23-25)38(4,5)36-32(41)18-17-30(35(36)37)40(39(43,8-2)9-3)29-16-15-27(44-6)24-28(29)33-14-11-12-20-42(33)40/h11-12,14-24H,7-10,13H2,1-6H3/q+2
InChIKeyGYAGVUFEROYMKL-UHFFFAOYSA-N
XLogP8.51
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.78
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(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 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]?
The IUPAC name of 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium] (CID 123437214) is 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium].
What is the SMILES notation for 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]?
The canonical SMILES for 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium] is CCCCc1cc2c3c4[n+](ccc3c1)C(CC)(CC)C1(c3ccc(OC)cc3-c3cccc[n+]31)c1ccc(F)c(c1-4)C2(C)C.
What is the InChIKey of 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]?
The InChIKey is GYAGVUFEROYMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41FN2O/c1-7-10-13-25-22-26-19-21-43-37-34(26)31(23-25)38(4,5)36-32(41)18-17-30(35(36)37)40(39(43,8-2)9-3)29-16-15-27(44-6)24-28(29)33-14-11-12-20-42(33)40/h11-12,14-24H,7-10,13H2,1-6H3/q+2.
What are the key properties of 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium]?
3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium] has a molecular weight of 584.78 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-9,9-diethyl-14-fluoro-9'-methoxy-19,19-dimethylspiro[8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene-10,6'-pyrido[2,1-a]isoindol-5-ium] is sourced from PubChem (CID 123437214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).