6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium

C55H94N4O2+4 — CID 102469998

IUPAC6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCOc1ccc(OCCCCCC[N+](C)(C)C)c(-c2ccc3c(c2)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c2ccccc2-3)c1
InChIInChI=1S/C55H94N4O2/c1-56(2,3)39-25-15-13-23-37-55(38-24-14-16-26-40-57(4,5)6)52-32-22-21-31-49(52)50-35-33-47(45-53(50)55)51-46-48(60-43-29-19-17-27-41-58(7,8)9)34-36-54(51)61-44-30-20-18-28-42-59(10,11)12/h21-22,31-36,45-46H,13-20,23-30,37-44H2,1-12H3/q+4
InChIKeyPWBYSCCLSMSIEU-UHFFFAOYSA-N
MW843.38 g/mol
LogP12.22
Rot. Bonds31

About 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium

6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium (PubChem CID 102469998) has the molecular formula C55H94N4O2+4 and a molecular weight of 843.38 g/mol. Its IUPAC name is 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
PubChem CID102469998
Molecular FormulaC55H94N4O2+4
Molecular Weight843.38 g/mol
Exact Mass842.74
IUPAC Name6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESC[N+](C)(C)CCCCCCOc1ccc(OCCCCCC[N+](C)(C)C)c(-c2ccc3c(c2)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c2ccccc2-3)c1
InChIInChI=1S/C55H94N4O2/c1-56(2,3)39-25-15-13-23-37-55(38-24-14-16-26-40-57(4,5)6)52-32-22-21-31-49(52)50-35-33-47(45-53(50)55)51-46-48(60-43-29-19-17-27-41-58(7,8)9)34-36-54(51)61-44-30-20-18-28-42-59(10,11)12/h21-22,31-36,45-46H,13-20,23-30,37-44H2,1-12H3/q+4
InChIKeyPWBYSCCLSMSIEU-UHFFFAOYSA-N
XLogP12.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.38
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium 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
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
trimethyl-[10-[2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]-9-[10-(trimethylazaniumyl)decyl]fluoren-9-yl]decyl]azanium
CID 170657708
2-[3,5-bis(9,9-dioctylfluoren-2-yl)phenyl]-5-(4-octoxyphenyl)-1,3,4-oxadiazole
CID 58961748
3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-[ethyl(dimethyl)azaniumyl]propyl]fluoren-9-yl]propyl-ethyl-dimethylazanium
CID 101423085
trimethyl-[4-[9-[4-(trimethylazaniumyl)butyl]-2,7-bis[4-(1,2,2-triphenylethenyl)phenyl]fluoren-9-yl]butyl]azanium dibromide
CID 175976628
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
6-[4-[4-(9,9-diethylfluoren-2-yl)phenyl]phenoxy]hexan-1-ol
CID 102086579
2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
CID 129260629
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
6-[2,7-dimethyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium;iodide;hydroiodide
CID 158580747

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The IUPAC name of 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium (CID 102469998) is 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium.
What is the SMILES notation for 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The canonical SMILES for 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium is C[N+](C)(C)CCCCCCOc1ccc(OCCCCCC[N+](C)(C)C)c(-c2ccc3c(c2)C(CCCCCC[N+](C)(C)C)(CCCCCC[N+](C)(C)C)c2ccccc2-3)c1.
What is the InChIKey of 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?
The InChIKey is PWBYSCCLSMSIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94N4O2/c1-56(2,3)39-25-15-13-23-37-55(38-24-14-16-26-40-57(4,5)6)52-32-22-21-31-49(52)50-35-33-47(45-53(50)55)51-46-48(60-43-29-19-17-27-41-58(7,8)9)34-36-54(51)61-44-30-20-18-28-42-59(10,11)12/h21-22,31-36,45-46H,13-20,23-30,37-44H2,1-12H3/q+4.
What are the key properties of 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium?
6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium has a molecular weight of 843.38 g/mol, XLogP of 12.22, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium is sourced from PubChem (CID 102469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).