3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium

C54H78N2+2 — CID 102467018

IUPAC3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)C)(CCC[N+](C)(C)C)c3ccccc3-4)cc21
InChIInChI=1S/C54H78N2/c1-9-11-13-15-17-23-35-53(36-24-18-16-14-12-10-2)49-29-21-19-27-45(49)47-33-31-43(41-51(47)53)44-32-34-48-46-28-20-22-30-50(46)54(52(48)42-44,37-25-39-55(3,4)5)38-26-40-56(6,7)8/h19-22,27-34,41-42H,9-18,23-26,35-40H2,1-8H3/q+2
InChIKeyFMSFRMZWUWTITH-UHFFFAOYSA-N
MW755.23 g/mol
LogP14.36
Rot. Bonds23

About 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium (PubChem CID 102467018) has the molecular formula C54H78N2+2 and a molecular weight of 755.23 g/mol. Its IUPAC name is 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
PubChem CID102467018
Molecular FormulaC54H78N2+2
Molecular Weight755.23 g/mol
Exact Mass754.62
IUPAC Name3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)C)(CCC[N+](C)(C)C)c3ccccc3-4)cc21
InChIInChI=1S/C54H78N2/c1-9-11-13-15-17-23-35-53(36-24-18-16-14-12-10-2)49-29-21-19-27-45(49)47-33-31-43(41-51(47)53)44-32-34-48-46-28-20-22-30-50(46)54(52(48)42-44,37-25-39-55(3,4)5)38-26-40-56(6,7)8/h19-22,27-34,41-42H,9-18,23-26,35-40H2,1-8H3/q+2
InChIKeyFMSFRMZWUWTITH-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.23
LogP ≤ 514.36
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-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium with MolForge

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Related Compounds

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
CID 101423085
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
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-(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
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-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium?
The IUPAC name of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium (CID 102467018) is 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CCC[N+](C)(C)C)(CCC[N+](C)(C)C)c3ccccc3-4)cc21.
What is the InChIKey of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium?
The InChIKey is FMSFRMZWUWTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N2/c1-9-11-13-15-17-23-35-53(36-24-18-16-14-12-10-2)49-29-21-19-27-45(49)47-33-31-43(41-51(47)53)44-32-34-48-46-28-20-22-30-50(46)54(52(48)42-44,37-25-39-55(3,4)5)38-26-40-56(6,7)8/h19-22,27-34,41-42H,9-18,23-26,35-40H2,1-8H3/q+2.
What are the key properties of 3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium?
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium has a molecular weight of 755.23 g/mol, XLogP of 14.36, 23 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-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium is sourced from PubChem (CID 102467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).