(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide

C19H25BrN2O2 — CID 155100449

IUPAC(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide
SMILESCc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1.[Br-]
InChIInChI=1S/C19H25N2O2.BrH/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17;/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyCJLQWYOEYQMXRP-UHFFFAOYSA-M
MW393.33 g/mol
LogP0.51
Rot. Bonds4

About (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide

(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide (PubChem CID 155100449) has the molecular formula C19H25BrN2O2 and a molecular weight of 393.33 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide
PubChem CID155100449
Molecular FormulaC19H25BrN2O2
Molecular Weight393.33 g/mol
Exact Mass392.11
IUPAC Name(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide
SMILESCc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1.[Br-]
InChIInChI=1S/C19H25N2O2.BrH/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17;/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3;1H/q+1;/p-1
InChIKeyCJLQWYOEYQMXRP-UHFFFAOYSA-M
XLogP0.51
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide?
The IUPAC name of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide (CID 155100449) is (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide?
The canonical SMILES for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide is Cc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1.[Br-].
What is the InChIKey of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide?
The InChIKey is CJLQWYOEYQMXRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H25N2O2.BrH/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17;/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide?
(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide has a molecular weight of 393.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate bromide is sourced from PubChem (CID 155100449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).