2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

C19H19BrClN3O2 — CID 163327689

IUPAC2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3)c(N)n2C)cc1.[Br-]
InChIInChI=1S/C19H18ClN3O2.BrH/c1-22-17(13-5-9-16(25-2)10-6-13)11-23(19(22)21)12-18(24)14-3-7-15(20)8-4-14;/h3-11,21H,12H2,1-2H3;1H
InChIKeyBGMDHIHSIMXXKD-UHFFFAOYSA-N
MW436.74 g/mol
LogP0.11
Rot. Bonds5

About 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide

2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (PubChem CID 163327689) has the molecular formula C19H19BrClN3O2 and a molecular weight of 436.74 g/mol. Its IUPAC name is 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
PubChem CID163327689
Molecular FormulaC19H19BrClN3O2
Molecular Weight436.74 g/mol
Exact Mass435.03
IUPAC Name2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
SMILESCOc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3)c(N)n2C)cc1.[Br-]
InChIInChI=1S/C19H18ClN3O2.BrH/c1-22-17(13-5-9-16(25-2)10-6-13)11-23(19(22)21)12-18(24)14-3-7-15(20)8-4-14;/h3-11,21H,12H2,1-2H3;1H
InChIKeyBGMDHIHSIMXXKD-UHFFFAOYSA-N
XLogP0.11
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.74
LogP ≤ 50.11
H-Bond Donors ≤ 51
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 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The IUPAC name of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide (CID 163327689) is 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The canonical SMILES for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is COc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3)c(N)n2C)cc1.[Br-].
What is the InChIKey of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
The InChIKey is BGMDHIHSIMXXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2.BrH/c1-22-17(13-5-9-16(25-2)10-6-13)11-23(19(22)21)12-18(24)14-3-7-15(20)8-4-14;/h3-11,21H,12H2,1-2H3;1H.
What are the key properties of 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide?
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide has a molecular weight of 436.74 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide is sourced from PubChem (CID 163327689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).