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

C19H17BrN3O3+ — CID 5021987

IUPAC2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESCn1c(-c2cccc(Br)c2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H16BrN3O3/c1-22-15(12-3-2-4-14(20)7-12)9-23(19(22)21)10-16(24)13-5-6-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1
InChIKeyRCTDGHPKLNINPQ-UHFFFAOYSA-O
MW415.27 g/mol
LogP2.94
Rot. Bonds4

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

2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 5021987) has the molecular formula C19H17BrN3O3+ and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID5021987
Molecular FormulaC19H17BrN3O3+
Molecular Weight415.27 g/mol
Exact Mass414.04
IUPAC Name2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESCn1c(-c2cccc(Br)c2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C19H16BrN3O3/c1-22-15(12-3-2-4-14(20)7-12)9-23(19(22)21)10-16(24)13-5-6-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1
InChIKeyRCTDGHPKLNINPQ-UHFFFAOYSA-O
XLogP2.94
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.94
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-phenylphenyl)ethanone bromide
CID 163327664
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4535939
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-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone
CID 3488250
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 4280283
2-(2-amino-3-methyl-4-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-[2-amino-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 4035735
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
2-(1,3-benzodioxol-5-yl)-6-(3-bromophenyl)-7-methylimidazo[1,2-a]imidazole
CID 3482371

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone (CID 5021987) is 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is Cn1c(-c2cccc(Br)c2)c[n+](CC(=O)c2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is RCTDGHPKLNINPQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16BrN3O3/c1-22-15(12-3-2-4-14(20)7-12)9-23(19(22)21)10-16(24)13-5-6-17-18(8-13)26-11-25-17/h2-9,21H,10-11H2,1H3/p+1.
What are the key properties of 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone?
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 415.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 5021987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).