6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium

C25H48N+ — CID 18341883

IUPAC6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1
InChIKeyWRHADRUYSIOOMW-UHFFFAOYSA-N
MW362.67 g/mol
LogP7.39
Rot. Bonds10

About 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium

6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium (PubChem CID 18341883) has the molecular formula C25H48N+ and a molecular weight of 362.67 g/mol. Its IUPAC name is 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium.

Molecular Properties

Compound Name6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
PubChem CID18341883
Molecular FormulaC25H48N+
Molecular Weight362.67 g/mol
Exact Mass362.38
IUPAC Name6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1
InChIKeyWRHADRUYSIOOMW-UHFFFAOYSA-N
XLogP7.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.67
LogP ≤ 57.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The IUPAC name of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium (CID 18341883) is 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium.
What is the SMILES notation for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The canonical SMILES for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium is CC[N+](CC)(CC)CCCCCCC1C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
The InChIKey is WRHADRUYSIOOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N/c1-10-26(11-2,12-3)18-16-14-13-15-17-21-19-22(24(4,5)6)20-23(21)25(7,8)9/h19-21H,10-18H2,1-9H3/q+1.
What are the key properties of 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium?
6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium has a molecular weight of 362.67 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium is sourced from PubChem (CID 18341883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).