2-(cyclooctatetraenyl)ethyl-trimethylazanium

C13H20N+ — CID 91292553

IUPAC2-(cyclooctatetraenyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1=CC=CC=CC=C1
InChIInChI=1S/C13H20N/c1-14(2,3)12-11-13-9-7-5-4-6-8-10-13/h4-10H,11-12H2,1-3H3/q+1
InChIKeyPCDUFTYDIYRFKM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.69
Rot. Bonds3

About 2-(cyclooctatetraenyl)ethyl-trimethylazanium

2-(cyclooctatetraenyl)ethyl-trimethylazanium (PubChem CID 91292553) has the molecular formula C13H20N+ and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-(cyclooctatetraenyl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(cyclooctatetraenyl)ethyl-trimethylazanium
PubChem CID91292553
Molecular FormulaC13H20N+
Molecular Weight190.31 g/mol
Exact Mass190.16
IUPAC Name2-(cyclooctatetraenyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1=CC=CC=CC=C1
InChIInChI=1S/C13H20N/c1-14(2,3)12-11-13-9-7-5-4-6-8-10-13/h4-10H,11-12H2,1-3H3/q+1
InChIKeyPCDUFTYDIYRFKM-UHFFFAOYSA-N
XLogP2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.69
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 2-(cyclooctatetraenyl)ethyl-trimethylazanium?
The IUPAC name of 2-(cyclooctatetraenyl)ethyl-trimethylazanium (CID 91292553) is 2-(cyclooctatetraenyl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(cyclooctatetraenyl)ethyl-trimethylazanium?
The canonical SMILES for 2-(cyclooctatetraenyl)ethyl-trimethylazanium is C[N+](C)(C)CCC1=CC=CC=CC=C1.
What is the InChIKey of 2-(cyclooctatetraenyl)ethyl-trimethylazanium?
The InChIKey is PCDUFTYDIYRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N/c1-14(2,3)12-11-13-9-7-5-4-6-8-10-13/h4-10H,11-12H2,1-3H3/q+1.
What are the key properties of 2-(cyclooctatetraenyl)ethyl-trimethylazanium?
2-(cyclooctatetraenyl)ethyl-trimethylazanium has a molecular weight of 190.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclooctatetraenyl)ethyl-trimethylazanium is sourced from PubChem (CID 91292553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).