cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium

C15H18N+ — CID 90938590

IUPACcyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium
SMILESC[N+](C)(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C15H18N/c1-16(2,15-12-8-5-9-13-15)14-10-6-3-4-7-11-14/h3,5-13H,4H2,1-2H3/q+1
InChIKeySZUBUXOEDMQGEQ-UHFFFAOYSA-N
MW212.32 g/mol
LogP3.65
Rot. Bonds2

About cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium

cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium (PubChem CID 90938590) has the molecular formula C15H18N+ and a molecular weight of 212.32 g/mol. Its IUPAC name is cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium.

Molecular Properties

Compound Namecyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium
PubChem CID90938590
Molecular FormulaC15H18N+
Molecular Weight212.32 g/mol
Exact Mass212.14
IUPAC Namecyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium
SMILESC[N+](C)(C1=CC=CCC=C1)c1ccccc1
InChIInChI=1S/C15H18N/c1-16(2,15-12-8-5-9-13-15)14-10-6-3-4-7-11-14/h3,5-13H,4H2,1-2H3/q+1
InChIKeySZUBUXOEDMQGEQ-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 53.65
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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Related Compounds

ethane;3-(3-phenylphenyl)cyclohepta-1,3,5-triene
CID 144739295
3-(1-phenylethyl)cyclohepta-1,3,5-triene
CID 123815989
3-(2-phenylpropan-2-yl)cyclohepta-1,3,5-triene
CID 91047474
cyclohepta-1,3,6-trien-1-yl-methyl-diphenylsilane
CID 144923038
3-[methyl(phenyl)phosphoryl]cyclohepta-1,3,5-triene
CID 134407070
ethane;3-(3-methyl-5-phenylphenyl)cyclohepta-1,3,5-triene
CID 145328002
ethane;ethene;3-methylcyclohepta-1,3,5-triene
CID 144635732
N-cyclohepta-1,3,6-trien-1-yl-N-phenylhydroxylamine
CID 142912112
cyclopenta-1,3-diene;ethane;toluene
CID 90880714
3-(1,1-diphenylethyl)cyclohepta-1,3,5-triene;ethane;methanamine;molecular hydrogen
CID 142926551
9-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-10-(2-phenylphenyl)anthracene
CID 143043863
ethane;methane;2-phenylcyclohepta-1,3,5-triene
CID 154646973

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium?
The IUPAC name of cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium (CID 90938590) is cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium.
What is the SMILES notation for cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium?
The canonical SMILES for cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium is C[N+](C)(C1=CC=CCC=C1)c1ccccc1.
What is the InChIKey of cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium?
The InChIKey is SZUBUXOEDMQGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N/c1-16(2,15-12-8-5-9-13-15)14-10-6-3-4-7-11-14/h3,5-13H,4H2,1-2H3/q+1.
What are the key properties of cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium?
cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium has a molecular weight of 212.32 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium is sourced from PubChem (CID 90938590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).