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

C22H17BrIN — CID 164612987

IUPAC9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide
SMILESC[n+]1c2ccccc2c(/C=C/c2ccc(Br)cc2)c2ccccc21.[I-]
InChIInChI=1S/C22H17BrN.HI/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;1H/q+1;/p-1/b15-12+;
InChIKeyUTIWQKUQFZJZLO-JRUHLWALSA-M
MW502.19 g/mol
LogP2.75
Rot. Bonds2

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

9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide (PubChem CID 164612987) has the molecular formula C22H17BrIN and a molecular weight of 502.19 g/mol. Its IUPAC name is 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide.

Molecular Properties

Compound Name9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide
PubChem CID164612987
Molecular FormulaC22H17BrIN
Molecular Weight502.19 g/mol
Exact Mass500.96
IUPAC Name9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide
SMILESC[n+]1c2ccccc2c(/C=C/c2ccc(Br)cc2)c2ccccc21.[I-]
InChIInChI=1S/C22H17BrN.HI/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;1H/q+1;/p-1/b15-12+;
InChIKeyUTIWQKUQFZJZLO-JRUHLWALSA-M
XLogP2.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide?
The IUPAC name of 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide (CID 164612987) is 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide.
What is the SMILES notation for 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide?
The canonical SMILES for 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide is C[n+]1c2ccccc2c(/C=C/c2ccc(Br)cc2)c2ccccc21.[I-].
What is the InChIKey of 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide?
The InChIKey is UTIWQKUQFZJZLO-JRUHLWALSA-M. The full InChI is InChI=1S/C22H17BrN.HI/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;1H/q+1;/p-1/b15-12+;.
What are the key properties of 9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide?
9-[(E)-2-(4-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide has a molecular weight of 502.19 g/mol, XLogP of 2.75, 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-bromophenyl)ethenyl]-10-methylacridin-10-ium iodide is sourced from PubChem (CID 164612987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).