6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium

C31H48NO3+ — CID 153278370

IUPAC6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
SMILESCOCCOCCOCCC1(CCCCCC[N+](C)(C)C)c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C31H48NO3/c1-25-11-13-27-28-14-12-26(2)24-30(28)31(29(27)23-25,15-9-7-8-10-17-32(3,4)5)16-18-34-21-22-35-20-19-33-6/h11-14,23-24H,7-10,15-22H2,1-6H3/q+1
InChIKeyQVBWFEHIFFOZBI-UHFFFAOYSA-N
MW482.73 g/mol
LogP6.30
Rot. Bonds16

About 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium

6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium (PubChem CID 153278370) has the molecular formula C31H48NO3+ and a molecular weight of 482.73 g/mol. Its IUPAC name is 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
PubChem CID153278370
Molecular FormulaC31H48NO3+
Molecular Weight482.73 g/mol
Exact Mass482.36
IUPAC Name6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium
SMILESCOCCOCCOCCC1(CCCCCC[N+](C)(C)C)c2cc(C)ccc2-c2ccc(C)cc21
InChIInChI=1S/C31H48NO3/c1-25-11-13-27-28-14-12-26(2)24-30(28)31(29(27)23-25,15-9-7-8-10-17-32(3,4)5)16-18-34-21-22-35-20-19-33-6/h11-14,23-24H,7-10,15-22H2,1-6H3/q+1
InChIKeyQVBWFEHIFFOZBI-UHFFFAOYSA-N
XLogP6.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.73
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;5-[2-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-methylfluoren-2-yl]-9-(6,6-dimethylheptyl)-7-methylfluoren-9-yl]pentyl-trimethylazanium;dibromide
CID 158104213
6-[2,7-dimethyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium;iodide;hydroiodide
CID 158580747
9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methyl-9-(2-propoxyethyl)fluorene
CID 142549933
9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-N,2-N,7-N,7-N-tetrakis(4-methylphenyl)fluorene-2,7-diamine
CID 134222945
N'-[6-[8-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-5-[9,9-bis[2-(2-methoxyethoxy)ethyl]-7-methylfluoren-2-yl]-11-methyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 118423250
2,7-dibromo-9,9-bis[3-(2-methoxyethoxy)propyl]fluorene
CID 58473533
[7-borono-9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]fluoren-2-yl]boronic acid;ethane
CID 145347180
9-[[3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]-9-[[3-[2-(2-methoxyethoxy)ethoxy]-5-[2-(2-methoxyethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxymethoxy)ethoxy]phenyl]methyl]-2,7-dimethylfluorene;ethane
CID 123191720
5-[9-[5-(dimethylamino)pentyl]-2,7-dimethylfluoren-9-yl]-N,N-dimethylpentan-1-amine
CID 118000276
6-[2-[3-[1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-6-(3-methylphenyl)hexyl]phenyl]-7-methyl-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium dihydroxide
CID 159563607
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
[7-[7-[7-(hydroxymethyl)-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]-9,9-bis[2-(2-methoxyethoxy)ethyl]fluoren-2-yl]methanol
CID 89030603

Frequently Asked Questions

What is the IUPAC name of 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium?
The IUPAC name of 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium (CID 153278370) is 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium.
What is the SMILES notation for 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium?
The canonical SMILES for 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium is COCCOCCOCCC1(CCCCCC[N+](C)(C)C)c2cc(C)ccc2-c2ccc(C)cc21.
What is the InChIKey of 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium?
The InChIKey is QVBWFEHIFFOZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48NO3/c1-25-11-13-27-28-14-12-26(2)24-30(28)31(29(27)23-25,15-9-7-8-10-17-32(3,4)5)16-18-34-21-22-35-20-19-33-6/h11-14,23-24H,7-10,15-22H2,1-6H3/q+1.
What are the key properties of 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium?
6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium has a molecular weight of 482.73 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,7-dimethylfluoren-9-yl]hexyl-trimethylazanium is sourced from PubChem (CID 153278370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).