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

C22H19ClN5O2+ — CID 24846460

IUPAC[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESCN(C)c1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClN5O2/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/p+1
InChIKeyLELSMOHTCIVQAO-UHFFFAOYSA-O
MW420.88 g/mol
LogP3.34
Rot. Bonds4

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

[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (PubChem CID 24846460) has the molecular formula C22H19ClN5O2+ and a molecular weight of 420.88 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
PubChem CID24846460
Molecular FormulaC22H19ClN5O2+
Molecular Weight420.88 g/mol
Exact Mass420.12
IUPAC Name[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone
SMILESCN(C)c1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C22H18ClN5O2/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/p+1
InChIKeyLELSMOHTCIVQAO-UHFFFAOYSA-O
XLogP3.34
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone (CID 24846460) is [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone is CN(C)c1ccc(-c2nn(C(=O)c3ccccc3O)[n+](-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is LELSMOHTCIVQAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18ClN5O2/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/p+1.
What are the key properties of [3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone?
[3-(4-chlorophenyl)-5-[4-(dimethylamino)phenyl]tetrazol-3-ium-2-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 420.88 g/mol, XLogP of 3.34, 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 is sourced from PubChem (CID 24846460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).