cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium

C8H12N+ — CID 123763898

IUPACcyclohexa-1,5-dien-1-yl-methyl-methylideneazanium
SMILESC=[N+](C)C1=CCCC=C1
InChIInChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4,6-7H,1,3,5H2,2H3/q+1
InChIKeyZNFVGEPBOIGUIE-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.56
Rot. Bonds1

About cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium

cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium (PubChem CID 123763898) has the molecular formula C8H12N+ and a molecular weight of 122.19 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-methyl-methylideneazanium
PubChem CID123763898
Molecular FormulaC8H12N+
Molecular Weight122.19 g/mol
Exact Mass122.10
IUPAC Namecyclohexa-1,5-dien-1-yl-methyl-methylideneazanium
SMILESC=[N+](C)C1=CCCC=C1
InChIInChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4,6-7H,1,3,5H2,2H3/q+1
InChIKeyZNFVGEPBOIGUIE-UHFFFAOYSA-N
XLogP1.56
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 144121249
1-Dimethylaminocyclohexa-1,3-diene
CID 5255616
N-cyclohexa-1,3-dien-1-ylmethanimine
CID 18317079
N,N,4-trimethylcyclohexa-1,5-dien-1-amine
CID 19940301
N,N-dimethylcyclohexa-1,5-dien-1-amine
CID 21647338
N,N-diethylcyclohexa-1,5-dien-1-amine
CID 21647339
(3R)-N,N,3-trimethylcyclohexa-1,5-dien-1-amine
CID 70218059
N,N,3-trimethylcyclohexa-1,5-dien-1-amine
CID 77796305
N-(2-methylcyclohexa-1,5-dien-1-yl)methanimine
CID 89001015
N-cyclohexa-1,5-dien-1-ylmethanimine
CID 89069304
(2E,4Z)-N,N-dimethylocta-2,4-dien-3-amine
CID 89129802
(1Z,3E)-N,N-dimethyl-2-(methylideneamino)hepta-1,3-dien-1-amine
CID 89245508

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium?
The IUPAC name of cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium (CID 123763898) is cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium is C=[N+](C)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium?
The InChIKey is ZNFVGEPBOIGUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N/c1-9(2)8-6-4-3-5-7-8/h4,6-7H,1,3,5H2,2H3/q+1.
What are the key properties of cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium?
cyclohexa-1,5-dien-1-yl-methyl-methylideneazanium has a molecular weight of 122.19 g/mol, XLogP of 1.56, 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-methyl-methylideneazanium is sourced from PubChem (CID 123763898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).