cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium

C13H24N+ — CID 89087430

IUPACcyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CC1=CCCC=C1
InChIInChI=1S/C13H24N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h8,10-11H,4-7,9,12H2,1-3H3/q+1
InChIKeyVWYPNQZLNFKCTQ-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.14
Rot. Bonds5

About cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium

cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium (PubChem CID 89087430) has the molecular formula C13H24N+ and a molecular weight of 194.34 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium
PubChem CID89087430
Molecular FormulaC13H24N+
Molecular Weight194.34 g/mol
Exact Mass194.19
IUPAC Namecyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium
SMILESCC[N+](CC)(CC)CC1=CCCC=C1
InChIInChI=1S/C13H24N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h8,10-11H,4-7,9,12H2,1-3H3/q+1
InChIKeyVWYPNQZLNFKCTQ-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.14
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 cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium?
The IUPAC name of cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium (CID 89087430) is cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium?
The canonical SMILES for cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium is CC[N+](CC)(CC)CC1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium?
The InChIKey is VWYPNQZLNFKCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13/h8,10-11H,4-7,9,12H2,1-3H3/q+1.
What are the key properties of cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium?
cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium has a molecular weight of 194.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-ylmethyl(triethyl)azanium is sourced from PubChem (CID 89087430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).