2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone

C24H22N3O3+ — CID 3420055

IUPAC2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)cn2CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N3O3/c1-17-12-22-23(13-18(17)2)26(16-25(22)14-19-6-4-3-5-7-19)15-24(28)20-8-10-21(11-9-20)27(29)30/h3-13,16H,14-15H2,1-2H3/q+1
InChIKeyKTSSZLFGGIGVTR-UHFFFAOYSA-N
MW400.46 g/mol
LogP4.39
Rot. Bonds6

About 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone

2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone (PubChem CID 3420055) has the molecular formula C24H22N3O3+ and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone
PubChem CID3420055
Molecular FormulaC24H22N3O3+
Molecular Weight400.46 g/mol
Exact Mass400.17
IUPAC Name2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)cn2CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H22N3O3/c1-17-12-22-23(13-18(17)2)26(16-25(22)14-19-6-4-3-5-7-19)15-24(28)20-8-10-21(11-9-20)27(29)30/h3-13,16H,14-15H2,1-2H3/q+1
InChIKeyKTSSZLFGGIGVTR-UHFFFAOYSA-N
XLogP4.39
TPSA69.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106
N-benzyl-3-(4-nitrophenyl)-3-oxopropan-1-imine oxide
CID 10447386
N-benzyl-4-nitro-N-(2-phenylethyl)benzamide
CID 26881227
3,4-dimethyl-1-[2-(4-nitrophenyl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 79178979
1-(2-hydroxy-5-methylphenyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 10566042
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
1-(4-nitrophenyl)-2-[4-[4-[2-(4-nitrophenyl)-2-oxoethyl]phenyl]phenyl]ethanone
CID 159718467
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone (CID 3420055) is 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone is Cc1cc2c(cc1C)[n+](Cc1ccccc1)cn2CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone?
The InChIKey is KTSSZLFGGIGVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N3O3/c1-17-12-22-23(13-18(17)2)26(16-25(22)14-19-6-4-3-5-7-19)15-24(28)20-8-10-21(11-9-20)27(29)30/h3-13,16H,14-15H2,1-2H3/q+1.
What are the key properties of 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone?
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone has a molecular weight of 400.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 3420055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).