[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

C22H19ClIN5O2 — CID 24846459

About [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide

[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (PubChem CID 24846459) has the molecular formula C22H19ClIN5O2 and a molecular weight of 547.78 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
• PubChem CID: 24846459
• Molecular Formula: C22H19ClIN5O2
• Molecular Weight: 547.78 g/mol
• Exact Mass: 547.03
• IUPAC Name: [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide
• SMILES: CN(C)c1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1.[I-]
• InChI: InChI=1S/C22H18ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14H,1-2H3;1H
• InChIKey: ZYWUYGSBCLKPMG-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.78
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?

The IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide (CID 24846459) is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide.

What is the SMILES notation for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?

The canonical SMILES for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is CN(C)c1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1.[I-].

What is the InChIKey of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?

The InChIKey is ZYWUYGSBCLKPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2.HI/c1-26(2)17-11-7-15(8-12-17)21-24-27(18-13-9-16(23)10-14-18)28(25-21)22(30)19-5-3-4-6-20(19)29;/h3-14H,1-2H3;1H.

What are the key properties of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide?

[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide has a molecular weight of 547.78 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone iodide is sourced from PubChem (CID 24846459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).