2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium

C31H62N3O3+3 — CID 123423065

IUPAC2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC1=CCC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
InChIInChI=1S/C31H62N3O3/c1-10-32(11-2,12-3)23-26-35-29-21-19-20-22-30(36-27-24-33(13-4,14-5)15-6)31(29)37-28-25-34(16-7,17-8)18-9/h19,21-22H,10-18,20,23-28H2,1-9H3/q+3
InChIKeyIKPZYSHGDOJOCA-UHFFFAOYSA-N
MW524.86 g/mol
LogP5.72
Rot. Bonds21

About 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium

2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium (PubChem CID 123423065) has the molecular formula C31H62N3O3+3 and a molecular weight of 524.86 g/mol. Its IUPAC name is 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium.

Molecular Properties

Compound Name2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium
PubChem CID123423065
Molecular FormulaC31H62N3O3+3
Molecular Weight524.86 g/mol
Exact Mass524.48
IUPAC Name2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium
SMILESCC[N+](CC)(CC)CCOC1=CCC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC
InChIInChI=1S/C31H62N3O3/c1-10-32(11-2,12-3)23-26-35-29-21-19-20-22-30(36-27-24-33(13-4,14-5)15-6)31(29)37-28-25-34(16-7,17-8)18-9/h19,21-22H,10-18,20,23-28H2,1-9H3/q+3
InChIKeyIKPZYSHGDOJOCA-UHFFFAOYSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium?
The IUPAC name of 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium (CID 123423065) is 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium.
What is the SMILES notation for 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium?
The canonical SMILES for 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium is CC[N+](CC)(CC)CCOC1=CCC=CC(OCC[N+](CC)(CC)CC)=C1OCC[N+](CC)(CC)CC.
What is the InChIKey of 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium?
The InChIKey is IKPZYSHGDOJOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N3O3/c1-10-32(11-2,12-3)23-26-35-29-21-19-20-22-30(36-27-24-33(13-4,14-5)15-6)31(29)37-28-25-34(16-7,17-8)18-9/h19,21-22H,10-18,20,23-28H2,1-9H3/q+3.
What are the key properties of 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium?
2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium has a molecular weight of 524.86 g/mol, XLogP of 5.72, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]cyclohepta-1,3,6-trien-1-yl]oxyethyl-triethylazanium is sourced from PubChem (CID 123423065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).