9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium

C22H17ClN+ — CID 164620274

IUPAC9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium
SMILESC[n+]1c2ccccc2c(/C=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H17ClN/c1-24-21-8-4-2-6-19(21)18(20-7-3-5-9-22(20)24)15-12-16-10-13-17(23)14-11-16/h2-15H,1H3/q+1/b15-12+
InChIKeyQGJKJDBMKPYVSL-NTCAYCPXSA-N
MW330.84 g/mol
LogP5.64
Rot. Bonds2

About 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium

9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium (PubChem CID 164620274) has the molecular formula C22H17ClN+ and a molecular weight of 330.84 g/mol. Its IUPAC name is 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium.

Molecular Properties

Compound Name9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium
PubChem CID164620274
Molecular FormulaC22H17ClN+
Molecular Weight330.84 g/mol
Exact Mass330.10
IUPAC Name9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium
SMILESC[n+]1c2ccccc2c(/C=C/c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C22H17ClN/c1-24-21-8-4-2-6-19(21)18(20-7-3-5-9-22(20)24)15-12-16-10-13-17(23)14-11-16/h2-15H,1H3/q+1/b15-12+
InChIKeyQGJKJDBMKPYVSL-NTCAYCPXSA-N
XLogP5.64
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium?
The IUPAC name of 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium (CID 164620274) is 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium.
What is the SMILES notation for 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium?
The canonical SMILES for 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium is C[n+]1c2ccccc2c(/C=C/c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium?
The InChIKey is QGJKJDBMKPYVSL-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H17ClN/c1-24-21-8-4-2-6-19(21)18(20-7-3-5-9-22(20)24)15-12-16-10-13-17(23)14-11-16/h2-15H,1H3/q+1/b15-12+.
What are the key properties of 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium?
9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium has a molecular weight of 330.84 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(4-chlorophenyl)ethenyl]-10-methylacridin-10-ium is sourced from PubChem (CID 164620274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).