cyclohexa-1,5-dien-1-yl(trimethyl)azanium

C9H16N+ — CID 153068881

IUPACcyclohexa-1,5-dien-1-yl(trimethyl)azanium
SMILESC[N+](C)(C)C1=CCCC=C1
InChIInChI=1S/C9H16N/c1-10(2,3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3/q+1
InChIKeyVKYBFOCPRZVONE-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.93
Rot. Bonds1

About cyclohexa-1,5-dien-1-yl(trimethyl)azanium

cyclohexa-1,5-dien-1-yl(trimethyl)azanium (PubChem CID 153068881) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl(trimethyl)azanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl(trimethyl)azanium
PubChem CID153068881
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Namecyclohexa-1,5-dien-1-yl(trimethyl)azanium
SMILESC[N+](C)(C)C1=CCCC=C1
InChIInChI=1S/C9H16N/c1-10(2,3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3/q+1
InChIKeyVKYBFOCPRZVONE-UHFFFAOYSA-N
XLogP1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.93
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-yl(trimethyl)azanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl(trimethyl)azanium (CID 153068881) is cyclohexa-1,5-dien-1-yl(trimethyl)azanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl(trimethyl)azanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl(trimethyl)azanium is C[N+](C)(C)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl(trimethyl)azanium?
The InChIKey is VKYBFOCPRZVONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-10(2,3)9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3/q+1.
What are the key properties of cyclohexa-1,5-dien-1-yl(trimethyl)azanium?
cyclohexa-1,5-dien-1-yl(trimethyl)azanium has a molecular weight of 138.23 g/mol, XLogP of 1.93, 1 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-yl(trimethyl)azanium is sourced from PubChem (CID 153068881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).