3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium

C22H42N+ — CID 18341880

IUPAC3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C22H42N/c1-10-23(11-2,12-3)15-13-14-18-16-19(21(4,5)6)17-20(18)22(7,8)9/h16-18H,10-15H2,1-9H3/q+1
InChIKeyNNYOYQWFFCBNLT-UHFFFAOYSA-N
MW320.59 g/mol
LogP6.22
Rot. Bonds7

About 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium

3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium (PubChem CID 18341880) has the molecular formula C22H42N+ and a molecular weight of 320.59 g/mol. Its IUPAC name is 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium.

Molecular Properties

Compound Name3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium
PubChem CID18341880
Molecular FormulaC22H42N+
Molecular Weight320.59 g/mol
Exact Mass320.33
IUPAC Name3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium
SMILESCC[N+](CC)(CC)CCCC1C=C(C(C)(C)C)C=C1C(C)(C)C
InChIInChI=1S/C22H42N/c1-10-23(11-2,12-3)15-13-14-18-16-19(21(4,5)6)17-20(18)22(7,8)9/h16-18H,10-15H2,1-9H3/q+1
InChIKeyNNYOYQWFFCBNLT-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium?
The IUPAC name of 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium (CID 18341880) is 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium.
What is the SMILES notation for 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium?
The canonical SMILES for 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium is CC[N+](CC)(CC)CCCC1C=C(C(C)(C)C)C=C1C(C)(C)C.
What is the InChIKey of 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium?
The InChIKey is NNYOYQWFFCBNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N/c1-10-23(11-2,12-3)15-13-14-18-16-19(21(4,5)6)17-20(18)22(7,8)9/h16-18H,10-15H2,1-9H3/q+1.
What are the key properties of 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium?
3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium has a molecular weight of 320.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium is sourced from PubChem (CID 18341880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).