1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone

C19H24BrN2O2+ — CID 2480164

IUPAC1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone
SMILESCc1cc(C(=O)C[N+]2(C)CCOCC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN2O2/c1-14-12-18(19(23)13-22(3)8-10-24-11-9-22)15(2)21(14)17-6-4-16(20)5-7-17/h4-7,12H,8-11,13H2,1-3H3/q+1
InChIKeySQDWDRJJXWTYAW-UHFFFAOYSA-N
MW392.32 g/mol
LogP3.52
Rot. Bonds4

About 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone

1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone (PubChem CID 2480164) has the molecular formula C19H24BrN2O2+ and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone
PubChem CID2480164
Molecular FormulaC19H24BrN2O2+
Molecular Weight392.32 g/mol
Exact Mass391.10
IUPAC Name1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone
SMILESCc1cc(C(=O)C[N+]2(C)CCOCC2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H24BrN2O2/c1-14-12-18(19(23)13-22(3)8-10-24-11-9-22)15(2)21(14)17-6-4-16(20)5-7-17/h4-7,12H,8-11,13H2,1-3H3/q+1
InChIKeySQDWDRJJXWTYAW-UHFFFAOYSA-N
XLogP3.52
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The IUPAC name of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone (CID 2480164) is 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone.
What is the SMILES notation for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The canonical SMILES for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone is Cc1cc(C(=O)C[N+]2(C)CCOCC2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
The InChIKey is SQDWDRJJXWTYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN2O2/c1-14-12-18(19(23)13-22(3)8-10-24-11-9-22)15(2)21(14)17-6-4-16(20)5-7-17/h4-7,12H,8-11,13H2,1-3H3/q+1.
What are the key properties of 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone?
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone has a molecular weight of 392.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylmorpholin-4-ium-4-yl)ethanone is sourced from PubChem (CID 2480164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).