2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

C25H22BrN3O3 — CID 163327664

IUPAC2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESCn1c(-c2ccc3c(c2)OCO3)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1N.[Br-]
InChIInChI=1S/C25H21N3O3.BrH/c1-27-21(20-11-12-23-24(13-20)31-16-30-23)14-28(25(27)26)15-22(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h2-14,26H,15-16H2,1H3;1H
InChIKeyMYYPXCFSYPFLEP-UHFFFAOYSA-N
MW492.37 g/mol
LogP0.84
Rot. Bonds5

About 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (PubChem CID 163327664) has the molecular formula C25H22BrN3O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
PubChem CID163327664
Molecular FormulaC25H22BrN3O3
Molecular Weight492.37 g/mol
Exact Mass491.08
IUPAC Name2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
SMILESCn1c(-c2ccc3c(c2)OCO3)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1N.[Br-]
InChIInChI=1S/C25H21N3O3.BrH/c1-27-21(20-11-12-23-24(13-20)31-16-30-23)14-28(25(27)26)15-22(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h2-14,26H,15-16H2,1H3;1H
InChIKeyMYYPXCFSYPFLEP-UHFFFAOYSA-N
XLogP0.84
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 163327659
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 5021987
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4535939
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
5-(1,3-benzodioxol-5-yl)-1-methyl-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 4274772
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzamide
CID 45273800
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The IUPAC name of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide (CID 163327664) is 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The canonical SMILES for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is Cn1c(-c2ccc3c(c2)OCO3)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1N.[Br-].
What is the InChIKey of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
The InChIKey is MYYPXCFSYPFLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3.BrH/c1-27-21(20-11-12-23-24(13-20)31-16-30-23)14-28(25(27)26)15-22(29)19-9-7-18(8-10-19)17-5-3-2-4-6-17;/h2-14,26H,15-16H2,1H3;1H.
What are the key properties of 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide?
2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide has a molecular weight of 492.37 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide is sourced from PubChem (CID 163327664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).