2-methyl-1-(2-methylphenyl)azecin-1-ium

C17H18N+ — CID 170930451

IUPAC2-methyl-1-(2-methylphenyl)azecin-1-ium
SMILESCc1ccccc1-[n+]1ccccccccc1C
InChIInChI=1S/C17H18N/c1-15-11-8-9-13-17(15)18-14-10-6-4-3-5-7-12-16(18)2/h3-14H,1-2H3/q+1/b4-3-,5-3-,6-4-,7-5+,10-6+,12-7+,14-10+,16-12-,18-14+,18-16+
InChIKeyKNXKBNSHMXIPKY-FGCZLGOOSA-N
MW236.34 g/mol
LogP3.70
Rot. Bonds1

About 2-methyl-1-(2-methylphenyl)azecin-1-ium

2-methyl-1-(2-methylphenyl)azecin-1-ium (PubChem CID 170930451) has the molecular formula C17H18N+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-methyl-1-(2-methylphenyl)azecin-1-ium.

Molecular Properties

Compound Name2-methyl-1-(2-methylphenyl)azecin-1-ium
PubChem CID170930451
Molecular FormulaC17H18N+
Molecular Weight236.34 g/mol
Exact Mass236.14
IUPAC Name2-methyl-1-(2-methylphenyl)azecin-1-ium
SMILESCc1ccccc1-[n+]1ccccccccc1C
InChIInChI=1S/C17H18N/c1-15-11-8-9-13-17(15)18-14-10-6-4-3-5-7-12-16(18)2/h3-14H,1-2H3/q+1/b4-3-,5-3-,6-4-,7-5+,10-6+,12-7+,14-10+,16-12-,18-14+,18-16+
InChIKeyKNXKBNSHMXIPKY-FGCZLGOOSA-N
XLogP3.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836
benzene;1,2-xylene
CID 161464493
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium dichloride
CID 86120745
1-hydroxy-2-methylpyridin-1-ium
CID 3628169
4-(2-methylpyridin-1-ium-1-yl)pyridine-3-sulfonamide chloride
CID 54772057
3-methyl-1-phenylpyridin-1-ium-2-amine
CID 174842540
1,2-xylene
CID 173422016
1,2-dimethylpyridin-1-ium;methane
CID 162122842
ethane;1-hydroxy-2-methylpyridin-1-ium
CID 144937215
1-[2,5-dimethyl-3-(2-methylpyrazol-3-yl)phenyl]-2-methylpyridin-1-ium
CID 159365880
ethane;1-hydroxy-2-methylpyridin-1-ium;methane
CID 159708216
1,2-dimethylpyridin-1-ium;ethane;methane
CID 161162083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylphenyl)azecin-1-ium?
The IUPAC name of 2-methyl-1-(2-methylphenyl)azecin-1-ium (CID 170930451) is 2-methyl-1-(2-methylphenyl)azecin-1-ium.
What is the SMILES notation for 2-methyl-1-(2-methylphenyl)azecin-1-ium?
The canonical SMILES for 2-methyl-1-(2-methylphenyl)azecin-1-ium is Cc1ccccc1-[n+]1ccccccccc1C.
What is the InChIKey of 2-methyl-1-(2-methylphenyl)azecin-1-ium?
The InChIKey is KNXKBNSHMXIPKY-FGCZLGOOSA-N. The full InChI is InChI=1S/C17H18N/c1-15-11-8-9-13-17(15)18-14-10-6-4-3-5-7-12-16(18)2/h3-14H,1-2H3/q+1/b4-3-,5-3-,6-4-,7-5+,10-6+,12-7+,14-10+,16-12-,18-14+,18-16+.
What are the key properties of 2-methyl-1-(2-methylphenyl)azecin-1-ium?
2-methyl-1-(2-methylphenyl)azecin-1-ium has a molecular weight of 236.34 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylphenyl)azecin-1-ium is sourced from PubChem (CID 170930451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).