3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium

C56H82N2+2 — CID 101423085

IUPAC3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)CC)(CCC[N+](C)(C)CC)c3ccccc3-4)cc21
InChIInChI=1S/C56H82N2/c1-9-13-15-17-19-25-37-55(38-26-20-18-16-14-10-2)51-31-23-21-29-47(51)49-35-33-45(43-53(49)55)46-34-36-50-48-30-22-24-32-52(48)56(54(50)44-46,39-27-41-57(5,6)11-3)40-28-42-58(7,8)12-4/h21-24,29-36,43-44H,9-20,25-28,37-42H2,1-8H3/q+2
InChIKeyXYRLPDJFFAPIFO-UHFFFAOYSA-N
MW783.29 g/mol
LogP15.14
Rot. Bonds25

About 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium (PubChem CID 101423085) has the molecular formula C56H82N2+2 and a molecular weight of 783.29 g/mol. Its IUPAC name is 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
PubChem CID101423085
Molecular FormulaC56H82N2+2
Molecular Weight783.29 g/mol
Exact Mass782.65
IUPAC Name3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)CC)(CCC[N+](C)(C)CC)c3ccccc3-4)cc21
InChIInChI=1S/C56H82N2/c1-9-13-15-17-19-25-37-55(38-26-20-18-16-14-10-2)51-31-23-21-29-47(51)49-35-33-45(43-53(49)55)46-34-36-50-48-30-22-24-32-52(48)56(54(50)44-46,39-27-41-57(5,6)11-3)40-28-42-58(7,8)12-4/h21-24,29-36,43-44H,9-20,25-28,37-42H2,1-8H3/q+2
InChIKeyXYRLPDJFFAPIFO-UHFFFAOYSA-N
XLogP15.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.29
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium with MolForge

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Related Compounds

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
CID 102467018
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9,9-didecylfluorene
CID 5135289

Frequently Asked Questions

What is the IUPAC name of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium?
The IUPAC name of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium (CID 101423085) is 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium.
What is the SMILES notation for 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium?
The canonical SMILES for 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)CC)(CCC[N+](C)(C)CC)c3ccccc3-4)cc21.
What is the InChIKey of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium?
The InChIKey is XYRLPDJFFAPIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N2/c1-9-13-15-17-19-25-37-55(38-26-20-18-16-14-10-2)51-31-23-21-29-47(51)49-35-33-45(43-53(49)55)46-34-36-50-48-30-22-24-32-52(48)56(54(50)44-46,39-27-41-57(5,6)11-3)40-28-42-58(7,8)12-4/h21-24,29-36,43-44H,9-20,25-28,37-42H2,1-8H3/q+2.
What are the key properties of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium?
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium has a molecular weight of 783.29 g/mol, XLogP of 15.14, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium is sourced from PubChem (CID 101423085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).