5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride

C23H23ClN4O — CID 69439535

IUPAC5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride
SMILESCCOc1ccc(-c2nn(-c3ccc(C)cc3)[n+](-c3ccc(C)cc3)n2)cc1.[Cl-]
InChIInChI=1S/C23H23N4O.ClH/c1-4-28-22-15-9-19(10-16-22)23-24-26(20-11-5-17(2)6-12-20)27(25-23)21-13-7-18(3)8-14-21;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFOUWLLWKNPHMJE-UHFFFAOYSA-M
MW406.92 g/mol
LogP1.23
Rot. Bonds5

About 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride

5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride (PubChem CID 69439535) has the molecular formula C23H23ClN4O and a molecular weight of 406.92 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride
PubChem CID69439535
Molecular FormulaC23H23ClN4O
Molecular Weight406.92 g/mol
Exact Mass406.16
IUPAC Name5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride
SMILESCCOc1ccc(-c2nn(-c3ccc(C)cc3)[n+](-c3ccc(C)cc3)n2)cc1.[Cl-]
InChIInChI=1S/C23H23N4O.ClH/c1-4-28-22-15-9-19(10-16-22)23-24-26(20-11-5-17(2)6-12-20)27(25-23)21-13-7-18(3)8-14-21;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyFOUWLLWKNPHMJE-UHFFFAOYSA-M
XLogP1.23
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride?
The IUPAC name of 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride (CID 69439535) is 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride?
The canonical SMILES for 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride is CCOc1ccc(-c2nn(-c3ccc(C)cc3)[n+](-c3ccc(C)cc3)n2)cc1.[Cl-].
What is the InChIKey of 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride?
The InChIKey is FOUWLLWKNPHMJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N4O.ClH/c1-4-28-22-15-9-19(10-16-22)23-24-26(20-11-5-17(2)6-12-20)27(25-23)21-13-7-18(3)8-14-21;/h5-16H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride?
5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride has a molecular weight of 406.92 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2,3-bis(4-methylphenyl)tetrazol-2-ium chloride is sourced from PubChem (CID 69439535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).