1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium

C23H22N3O2+ — CID 45051086

IUPAC1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)cn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N3O2/c1-17-12-22-23(13-18(17)2)25(15-20-8-10-21(11-9-20)26(27)28)16-24(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKeyRFTVLUVLPIIVRJ-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.55
Rot. Bonds5

About 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium

1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium (PubChem CID 45051086) has the molecular formula C23H22N3O2+ and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
PubChem CID45051086
Molecular FormulaC23H22N3O2+
Molecular Weight372.45 g/mol
Exact Mass372.17
IUPAC Name1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)cn2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N3O2/c1-17-12-22-23(13-18(17)2)25(15-20-8-10-21(11-9-20)26(27)28)16-24(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKeyRFTVLUVLPIIVRJ-UHFFFAOYSA-N
XLogP4.55
TPSA51.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3420055
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
CID 10545631
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-benzyl-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrole
CID 101450310
1-(4-benzyl-8b-methyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-2-[3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-3-ium-1-yl]ethanone
CID 127040279
1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide
CID 44888953
4-methyl-1-[(4-nitrophenyl)methyl]quinolin-2-one
CID 39767911
1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide
CID 139043177
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
1-[(4-nitrophenyl)methyl]pyridin-2-imine
CID 14146119
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
CID 59785747

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium?
The IUPAC name of 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium (CID 45051086) is 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium.
What is the SMILES notation for 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium?
The canonical SMILES for 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium is Cc1cc2c(cc1C)[n+](Cc1ccccc1)cn2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium?
The InChIKey is RFTVLUVLPIIVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N3O2/c1-17-12-22-23(13-18(17)2)25(15-20-8-10-21(11-9-20)26(27)28)16-24(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1.
What are the key properties of 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium?
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium has a molecular weight of 372.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium is sourced from PubChem (CID 45051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).