3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium

C41H65FN3+3 — CID 160509905

IUPAC3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCC[N+](C)(C)C)C3CCC(F)CC3C1(C)C)C2CCC[N+](C)(C)C
InChIInChI=1S/C41H65FN3/c1-31-22-24-34-33(19-17-27-44(6,7)8)35(40(2,3)36(34)29-31)20-15-13-12-14-16-21-39-41(4,5)37-30-32(42)23-25-38(37)43(39)26-18-28-45(9,10)11/h12-16,20-22,24,29,32-33,37-38H,17-19,23,25-28,30H2,1-11H3/q+3/b14-12+,15-13+,21-16+,35-20-
InChIKeyQSXJJSBYHJHYPR-ZUUWYJMWSA-N
MW618.99 g/mol
LogP8.55
Rot. Bonds12

About 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium

3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium (PubChem CID 160509905) has the molecular formula C41H65FN3+3 and a molecular weight of 618.99 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium
PubChem CID160509905
Molecular FormulaC41H65FN3+3
Molecular Weight618.99 g/mol
Exact Mass618.51
IUPAC Name3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCC[N+](C)(C)C)C3CCC(F)CC3C1(C)C)C2CCC[N+](C)(C)C
InChIInChI=1S/C41H65FN3/c1-31-22-24-34-33(19-17-27-44(6,7)8)35(40(2,3)36(34)29-31)20-15-13-12-14-16-21-39-41(4,5)37-30-32(42)23-25-38(37)43(39)26-18-28-45(9,10)11/h12-16,20-22,24,29,32-33,37-38H,17-19,23,25-28,30H2,1-11H3/q+3/b14-12+,15-13+,21-16+,35-20-
InChIKeyQSXJJSBYHJHYPR-ZUUWYJMWSA-N
XLogP8.55
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.99
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium with MolForge

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Related Compounds

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CID 177476594
6-[2-[7-[2-(2,3-dihydropyridin-2-yl)ethenyl]-9,9-diethyl-4b,8a-dihydrofluoren-2-yl]ethyl]-1-methyl-2H-pyridine
CID 90887816
7-(1,4a-Dimethyl-2,3,4,8a-tetrahydroquinolin-3-yl)-3-[1-[7-[2-[7-(2,3,4,4a,5,6,7,8-octahydroquinolin-3-yl)-2,3,7,8-tetrahydroquinolin-3-yl]ethenyl]-9,9-diethyl-4a,9a-dihydrofluoren-2-yl]propan-2-yl]-4a,8a-dihydroquinoline
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CID 167258577
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CID 167346478

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium?
The IUPAC name of 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium (CID 160509905) is 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCC[N+](C)(C)C)C3CCC(F)CC3C1(C)C)C2CCC[N+](C)(C)C.
What is the InChIKey of 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium?
The InChIKey is QSXJJSBYHJHYPR-ZUUWYJMWSA-N. The full InChI is InChI=1S/C41H65FN3/c1-31-22-24-34-33(19-17-27-44(6,7)8)35(40(2,3)36(34)29-31)20-15-13-12-14-16-21-39-41(4,5)37-30-32(42)23-25-38(37)43(39)26-18-28-45(9,10)11/h12-16,20-22,24,29,32-33,37-38H,17-19,23,25-28,30H2,1-11H3/q+3/b14-12+,15-13+,21-16+,35-20-.
What are the key properties of 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium?
3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium has a molecular weight of 618.99 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E,4E,6E)-7-[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]-3a,4,5,6,7,7a-hexahydroindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1H-inden-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 160509905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).