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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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).